# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cch-10_sq
_database_code_depnum_ccdc_archive 'CCDC 1978142'
loop_
_audit_author_name
_audit_author_address
'Yan Xu'
;Nanjing Tech University
China
;
_audit_update_record             
;
2020-01-16 deposited with the CCDC.	2020-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C108 H124 Cr4 Gd8 N18 O71'
_chemical_formula_weight         4276.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.96(2)
_cell_length_b                   14.47(2)
_cell_length_c                   21.07(3)
_cell_angle_alpha                86.750(17)
_cell_angle_beta                 80.221(16)
_cell_angle_gamma                88.827(16)
_cell_volume                     4185(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8804
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      26.38

_exptl_crystal_description       block
_exptl_crystal_colour            magenta
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_F_000             2074
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    3.458
_shelx_estimated_absorpt_T_min   0.625
_shelx_estimated_absorpt_T_max   0.702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.625
_exptl_absorpt_correction_T_max  0.702
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28873
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         0.982
_diffrn_reflns_theta_max         25.099
_diffrn_reflns_theta_full        25.099
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.969
_reflns_number_total             14457
_reflns_number_gt                11973
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0509P)²+1.2043P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14457
_refine_ls_number_parameters     955
_refine_ls_number_restraints     95
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.1007
_refine_ls_wR_factor_gt          0.0931
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.88153(2) 0.10177(2) -0.38924(2) 0.02043(8) Uani 1 1 d . . . . .
Gd2 Gd 0.35813(2) 0.63461(2) -0.05310(2) 0.02006(8) Uani 1 1 d . . . . .
Gd3 Gd 0.80353(2) -0.06971(2) -0.51873(2) 0.02235(8) Uani 1 1 d . . . . .
Gd4 Gd 0.37238(2) 0.35449(2) -0.03867(2) 0.02439(8) Uani 1 1 d . U . . .
Cr1 Cr 0.56310(6) 0.49961(6) -0.06450(4) 0.01764(19) Uani 1 1 d . . . . .
Cr2 Cr 1.00846(6) -0.08112(6) -0.45428(4) 0.01784(19) Uani 1 1 d . . . . .
O1 O 0.5046(2) 0.4083(2) 0.00492(17) 0.0185(8) Uani 1 1 d . . . . .
O2 O 0.4401(3) 0.4949(3) -0.10143(17) 0.0226(9) Uani 1 1 d . . . . .
H2C H 0.447763 0.493317 -0.148459 0.027 Uiso 1 1 calc R U . . .
O3 O 0.3772(3) 0.5988(3) 0.12503(19) 0.0292(9) Uani 1 1 d . . . . .
O4 O 0.6772(2) 0.5031(2) -0.02073(17) 0.0213(8) Uani 1 1 d . . . . .
H4C H 0.658913 0.504024 0.018332 0.032 Uiso 1 1 calc R U . . .
O5 O 0.3811(3) 0.4027(3) 0.13415(19) 0.0324(10) Uani 1 1 d . . . . .
O6 O 1.0253(3) 0.0554(2) -0.45826(17) 0.0180(8) Uani 1 1 d . . . . .
O7 O 1.1493(3) -0.0914(2) -0.49759(17) 0.0208(8) Uani 1 1 d . . . . .
H7A H 1.160826 -0.050786 -0.526492 0.031 Uiso 1 1 calc R U . . .
O8 O 0.9904(3) -0.2222(3) -0.4512(2) 0.0294(10) Uani 1 1 d . . . . .
O9 O 1.0498(3) -0.0985(3) -0.36716(19) 0.0314(10) Uani 1 1 d . . . . .
O10 O 0.8681(3) -0.0594(2) -0.41635(17) 0.0214(8) Uani 1 1 d . . . . .
O11 O 1.0026(3) -0.2061(3) -0.6380(2) 0.0410(11) Uani 1 1 d . . . . .
O12 O 0.9576(3) 0.0115(3) -0.30899(19) 0.0352(10) Uani 1 1 d . . . . .
O13 O 0.7115(3) 0.0601(3) -0.3588(2) 0.0368(11) Uani 1 1 d . . . . .
O14 O 0.3031(3) 0.6923(3) 0.05597(18) 0.0276(9) Uani 1 1 d . . . . .
O15 O 0.2284(3) 0.5624(3) -0.0924(2) 0.0406(11) Uani 1 1 d . . . . .
O16 O 0.5483(3) 0.2252(3) 0.0596(2) 0.0367(11) Uani 1 1 d . . . . .
O17 O 0.8451(3) -0.2251(3) -0.4839(2) 0.0414(12) Uani 1 1 d . . . . .
O18 O 0.6655(3) -0.0192(3) -0.4388(2) 0.0413(12) Uani 1 1 d D . . . .
O19 O 0.8495(3) -0.1423(3) -0.6206(2) 0.0431(12) Uani 1 1 d D . . . .
O20 O 0.2204(3) 0.4072(3) -0.0705(2) 0.0405(11) Uani 1 1 d . . . . .
O21 O 0.4729(4) 0.2147(3) -0.0275(2) 0.0471(13) Uani 1 1 d . . . . .
O22 O 0.4128(4) 0.3065(3) -0.1531(2) 0.0498(13) Uani 1 1 d D U . . .
O23 O 0.3095(3) 0.3057(3) 0.0732(2) 0.0446(12) Uani 1 1 d . . . . .
N1 N 0.1978(4) 0.8269(4) 0.2778(3) 0.0406(14) Uani 1 1 d . . . . .
O24 O 0.3012(4) 0.2207(4) -0.0910(3) 0.0604(15) Uani 1 1 d . U . . .
C31 C 0.6594(4) 0.0007(4) -0.3797(3) 0.0301(14) Uani 1 1 d . . . . .
C32 C 0.3243(4) 0.6682(4) 0.1118(3) 0.0269(14) Uani 1 1 d . . . . .
C33 C 0.2801(4) 0.7256(4) 0.1689(3) 0.0284(14) Uani 1 1 d . . . . .
C34 C 0.9156(5) -0.2634(4) -0.4625(3) 0.0342(16) Uani 1 1 d . . . . .
C36 C 1.0594(5) -0.0943(5) -0.2558(3) 0.0395(17) Uani 1 1 d . . . . .
C37 C 0.1842(4) 0.4852(5) -0.0829(3) 0.0290(14) Uani 1 1 d . . . . .
C38 C 1.0191(5) -0.0552(4) -0.3160(3) 0.0313(15) Uani 1 1 d . . . . .
C40 C 0.1582(5) 0.8292(5) 0.2239(3) 0.0445(18) Uani 1 1 d . . . . .
H40A H 0.101786 0.864239 0.222918 0.053 Uiso 1 1 calc R U . . .
N4 N -0.1283(4) 0.4969(5) -0.0852(3) 0.0483(16) Uani 1 1 d . . . . .
C46 C -0.0805(4) 0.4166(5) -0.0765(4) 0.053(2) Uani 1 1 d D . . . .
H46A H -0.116753 0.362587 -0.069936 0.064 Uiso 1 1 calc R U . . .
C43 C 0.0190(4) 0.4085(5) -0.0766(4) 0.0469(19) Uani 1 1 d D . . . .
H43A H 0.048116 0.351172 -0.069773 0.056 Uiso 1 1 calc R U . . .
C35 C 0.0739(4) 0.4896(4) -0.0873(3) 0.0308(14) Uani 1 1 d D . . . .
C47 C 0.0270(4) 0.5738(4) -0.0980(4) 0.0461(19) Uani 1 1 d D . . . .
H47A H 0.061854 0.628538 -0.105695 0.055 Uiso 1 1 calc R U . . .
C55 C -0.0736(5) 0.5741(6) -0.0968(4) 0.058(2) Uani 1 1 d D . . . .
H55A H -0.104390 0.630261 -0.104401 0.070 Uiso 1 1 calc R U . . .
C42 C 0.5824(4) -0.0498(4) -0.3294(3) 0.0349(15) Uani 1 1 d . . . . .
C44 C 0.1979(5) 0.7811(5) 0.1685(3) 0.0488(19) Uani 1 1 d . . . . .
H44A H 0.168912 0.786805 0.131808 0.059 Uiso 1 1 calc R U . . .
C45 C 0.5313(5) 0.1879(4) 0.0095(3) 0.0364(16) Uani 1 1 d . . . . .
N6 N 0.2125(5) 0.1765(5) 0.3066(3) 0.0581(18) Uani 1 1 d . . . . .
N8 N 0.3466(7) 0.0693(6) -0.3092(4) 0.083(3) Uani 1 1 d . . . . .
C50 C 0.9117(5) -0.2033(5) -0.6421(3) 0.0379(16) Uani 1 1 d . . . . .
C51 C 0.5932(5) 0.1018(5) -0.0111(4) 0.0410(17) Uani 1 1 d . . . . .
N2 N 0.4517(5) -0.1564(5) -0.2371(3) 0.0596(19) Uani 1 1 d . . . . .
C54 C 0.9082(5) -0.3682(4) -0.4469(4) 0.0439(18) Uani 1 1 d . . . . .
N3 N 0.8930(6) -0.5617(4) -0.4201(4) 0.072(2) Uani 1 1 d . . . . .
C57 C 0.9798(6) -0.4192(5) -0.4222(4) 0.058(2) Uani 1 1 d . . . . .
H57A H 1.034755 -0.390025 -0.413969 0.069 Uiso 1 1 calc R U . . .
C58 C 0.3216(6) 0.7223(6) 0.2239(4) 0.059(2) Uani 1 1 d . . . . .
H58A H 0.376473 0.685585 0.226396 0.071 Uiso 1 1 calc R U . . .
C59 C 0.5209(5) -0.1133(5) -0.3489(4) 0.051(2) Uani 1 1 d . . . . .
H59A H 0.522096 -0.122883 -0.392338 0.061 Uiso 1 1 calc R U . . .
C60 C 0.4567(6) -0.1626(6) -0.3002(4) 0.065(3) Uani 1 1 d . . . . .
H60A H 0.414074 -0.202983 -0.313563 0.078 Uiso 1 1 calc R U . . .
C61 C 0.3560(6) 0.2398(6) -0.1462(4) 0.053(2) Uani 1 1 d D . . . .
C62 C 0.2360(6) 0.1986(5) 0.1896(4) 0.056(2) Uani 1 1 d . . . . .
H62A H 0.223373 0.177938 0.150849 0.068 Uiso 1 1 calc R U . . .
N9 N 1.1369(6) -0.1718(6) -0.1476(3) 0.084(3) Uani 1 1 d . . . . .
C64 C 0.2900(5) 0.2777(5) 0.1904(3) 0.0420(17) Uani 1 1 d D . . . .
C65 C 0.3298(5) 0.3334(5) 0.1274(3) 0.0401(17) Uani 1 1 d D . . . .
C66 C 0.5754(5) -0.0387(5) -0.2627(3) 0.050(2) Uani 1 1 d . . . . .
H66A H 0.613874 0.004238 -0.247905 0.059 Uiso 1 1 calc R U . . .
C67 C 0.8779(6) -0.2824(5) -0.6768(4) 0.053(2) Uani 1 1 d . . . . .
N5 N 0.7209(7) -0.0480(6) -0.0484(6) 0.106(3) Uani 1 1 d . . . . .
C69 C 0.5994(6) 0.0657(5) -0.0714(4) 0.058(2) Uani 1 1 d . . . . .
H69A H 0.560640 0.090025 -0.100200 0.070 Uiso 1 1 calc R U . . .
C70 C 1.1252(6) -0.1702(7) -0.2595(4) 0.066(2) Uani 1 1 d . . . . .
H70A H 1.144981 -0.197099 -0.298736 0.079 Uiso 1 1 calc R U . . .
C71 C 0.3507(6) 0.1775(5) -0.2035(4) 0.055(2) Uani 1 1 d D . . . .
C72 C 0.2808(6) 0.7743(6) 0.2759(4) 0.060(2) Uani 1 1 d . . . . .
H72A H 0.312160 0.773055 0.311523 0.072 Uiso 1 1 calc R U . . .
C73 C 0.5107(6) -0.0922(6) -0.2195(4) 0.058(2) Uani 1 1 d . . . . .
H73A H 0.507402 -0.083896 -0.175748 0.070 Uiso 1 1 calc R U . . .
C74 C 1.1604(7) -0.2049(7) -0.2052(4) 0.080(3) Uani 1 1 d . . . . .
H74A H 1.203595 -0.254854 -0.209665 0.096 Uiso 1 1 calc R U . . .
C75 C 0.3066(6) 0.3057(6) 0.2491(4) 0.060(2) Uani 1 1 d . . . . .
H75A H 0.342951 0.358143 0.251403 0.072 Uiso 1 1 calc R U . . .
C76 C 0.6502(7) 0.0587(6) 0.0307(5) 0.066(2) Uani 1 1 d . . . . .
H76A H 0.646819 0.079559 0.071965 0.079 Uiso 1 1 calc R U . . .
C77 C 0.2005(6) 0.1499(6) 0.2486(5) 0.069(3) Uani 1 1 d . . . . .
H77A H 0.166525 0.095665 0.247183 0.083 Uiso 1 1 calc R U . . .
C78 C 0.9419(7) -0.3398(5) -0.7161(4) 0.065(2) Uani 1 1 d . . . . .
H78A H 1.008229 -0.327933 -0.723232 0.077 Uiso 1 1 calc R U . . .
C79 C 0.8288(6) -0.4151(5) -0.4609(5) 0.075(3) Uani 1 1 d . . . . .
H79A H 0.781047 -0.384551 -0.480164 0.089 Uiso 1 1 calc R U . . .
C80 C 0.6645(8) -0.0081(7) -0.0886(5) 0.087(3) Uani 1 1 d . . . . .
H80A H 0.668861 -0.030202 -0.129630 0.105 Uiso 1 1 calc R U . . .
C81 C 0.7113(8) -0.0145(7) 0.0117(6) 0.092(3) Uani 1 1 d . . . . .
H81A H 0.747532 -0.042084 0.040949 0.110 Uiso 1 1 calc R U . . .
C82 C 0.4168(6) 0.1913(6) -0.2613(4) 0.070(3) Uani 1 1 d D . . . .
H82A H 0.463181 0.237414 -0.265116 0.084 Uiso 1 1 calc R U . . .
C83 C 0.2659(6) 0.2513(6) 0.3072(4) 0.067(2) Uani 1 1 d . . . . .
H83A H 0.277866 0.269813 0.346700 0.080 Uiso 1 1 calc R U . . .
C84 C 1.0338(7) -0.0595(7) -0.1950(4) 0.075(3) Uani 1 1 d . U . . .
H84A H 0.991614 -0.008979 -0.189019 0.090 Uiso 1 1 calc R U . . .
C85 C 0.8240(7) -0.5109(6) -0.4446(6) 0.090(4) Uani 1 1 d . . . . .
H85A H 0.768982 -0.541635 -0.451205 0.108 Uiso 1 1 calc R U . . .
C86 C 1.0719(8) -0.1009(8) -0.1428(4) 0.091(3) Uani 1 1 d . U . . .
H86A H 1.051128 -0.078164 -0.102234 0.110 Uiso 1 1 calc R U . . .
C87 C 0.9690(8) -0.5158(5) -0.4097(5) 0.077(3) Uani 1 1 d . . . . .
H87A H 1.018096 -0.548657 -0.393167 0.093 Uiso 1 1 calc R U . . .
C88 C 0.2853(8) 0.1072(7) -0.1975(5) 0.095(4) Uani 1 1 d . . . . .
H88A H 0.242585 0.093940 -0.159320 0.114 Uiso 1 1 calc R U . . .
C91 C 0.4130(8) 0.1352(7) -0.3140(5) 0.086(3) Uani 1 1 d D . . . .
H91A H 0.457238 0.144557 -0.352068 0.103 Uiso 1 1 calc R U . . .
C92 C 0.9078(9) -0.4137(7) -0.7443(5) 0.090(3) Uani 1 1 d . . . . .
H92A H 0.951693 -0.448684 -0.771747 0.108 Uiso 1 1 calc R U . . .
N7 N 0.8137(9) -0.4365(7) -0.7335(6) 0.125(4) Uani 1 1 d . U . . .
C94 C 0.2863(10) 0.0562(8) -0.2522(6) 0.102(4) Uani 1 1 d . . . . .
H94A H 0.241193 0.008907 -0.248959 0.123 Uiso 1 1 calc R U . . .
C95 C 0.7814(8) -0.3035(7) -0.6681(6) 0.103(4) Uani 1 1 d . U . . .
H95A H 0.736347 -0.265700 -0.643809 0.123 Uiso 1 1 calc R U . . .
C98 C 0.7490(11) -0.3810(10) -0.6950(8) 0.143(5) Uani 1 1 d . U . . .
H98A H 0.683250 -0.395373 -0.686920 0.171 Uiso 1 1 calc R U . . .
O1W O 0.7141(4) 0.0212(3) -0.5910(2) 0.0484(13) Uani 1 1 d . . . . .
H1A H 0.661677 0.033731 -0.562896 0.073 Uiso 1 1 d DR U . . .
H1B H 0.715297 -0.011629 -0.622896 0.073 Uiso 1 1 d DR U . . .
O2W O 0.6628(3) -0.1708(3) -0.5226(3) 0.0603(15) Uani 1 1 d . . . . .
H2A H 0.612624 -0.146360 -0.532960 0.090 Uiso 1 1 d DR U . . .
H2B H 0.648834 -0.213780 -0.495430 0.090 Uiso 1 1 d R U . . .
O3W O 0.8285(4) 0.2562(3) -0.4230(2) 0.0462(12) Uani 1 1 d . U . . .
H3A H 0.864566 0.262258 -0.464156 0.069 Uiso 1 1 d DR U . . .
H3B H 0.779866 0.242698 -0.448196 0.069 Uiso 1 1 d DR U . . .
O4W O 0.3800(3) 0.6852(3) -0.1663(2) 0.0423(12) Uani 1 1 d . U . . .
H4A H 0.351161 0.661860 -0.193374 0.063 Uiso 1 1 d R U . . .
H4B H 0.400191 0.737850 -0.181984 0.063 Uiso 1 1 d R U . . .
O5W O 0.2221(3) 0.7504(3) -0.0475(2) 0.0479(13) Uani 1 1 d . . . . .
H5A H 0.202131 0.772722 -0.079639 0.072 Uiso 1 1 d R U . . .
H5B H 0.209811 0.782522 -0.015959 0.072 Uiso 1 1 d R U . . .
O6W O 1.2875(3) -0.2468(3) -0.4471(3) 0.0710(19) Uani 1 1 d . . . . .
H6E H 1.287788 -0.297058 -0.465910 0.106 Uiso 1 1 d DR U . . .
H6F H 1.317998 -0.217718 -0.480120 0.106 Uiso 1 1 d DR U . . .
O7W O 0.4697(4) -0.1149(5) -0.5114(4) 0.101(2) Uani 1 1 d . . . . .
H7E H 0.456832 -0.166588 -0.520301 0.152 Uiso 1 1 d DR U . . .
H7F H 0.445962 -0.069478 -0.528001 0.152 Uiso 1 1 d R U . . .
O8W O 1.3108(7) 0.5927(6) -0.2632(4) 0.155(4) Uani 1 1 d . U . . .
H8E H 1.274487 0.585800 -0.291859 0.232 Uiso 1 1 d DR U . . .
H8F H 1.295217 0.549020 -0.235529 0.232 Uiso 1 1 d DR U . . .
O9W O 0.4635(8) 0.4542(9) -0.2409(5) 0.208(5) Uani 1 1 d . U . . .
H9E H 0.503522 0.412823 -0.231727 0.313 Uiso 1 1 d DR U . . .
H9F H 0.408671 0.428213 -0.235217 0.313 Uiso 1 1 d DR U . . .
O10W O 0.1241(8) 1.1903(9) 0.0073(8) 0.256(8) Uani 1 1 d . . . . .
H10E H 0.177756 1.218741 0.002388 0.383 Uiso 1 1 d R U . . .
H10F H 0.109716 1.178881 -0.028632 0.383 Uiso 1 1 d R U . . .
O11W O 0.5987(11) 0.3094(11) -0.4288(7) 0.119(5) Uani 0.5 1 d . U P . .
O12W O 0.0650(12) 0.8652(12) 0.0401(8) 0.119(5) Uani 0.5 1 d . U P . .
O13W O 0.6035(12) -0.3662(12) -0.5220(10) 0.132(6) Uani 0.5 1 d . U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O6 2.378(4) . ?
Gd1 O11 2.395(5) 2_754 ?
Gd1 O13 2.429(5) . ?
Gd1 O3W 2.445(5) . ?
Gd1 O12 2.448(5) . ?
Gd1 O10 2.449(5) . ?
Gd1 O7 2.507(5) 2_754 ?
Gd1 N1 2.674(6) 2_665 ?
Gd1 Cr2 3.378(3) . ?
Gd1 Cr2 3.419(4) 2_754 ?
Gd2 O1 2.372(4) 2_665 ?
Gd2 O15 2.396(5) . ?
Gd2 O16 2.418(5) 2_665 ?
Gd2 O4W 2.425(5) . ?
Gd2 O4 2.461(4) 2_665 ?
Gd2 O14 2.482(5) . ?
Gd2 O2 2.484(5) . ?
Gd2 O5W 2.498(5) . ?
Gd2 Cr1 3.378(3) 2_665 ?
Gd2 Cr1 3.412(4) . ?
Gd2 Gd4 4.049(6) . ?
Gd3 O6 2.367(5) 2_754 ?
Gd3 O17 2.414(5) . ?
Gd3 O19 2.426(5) . ?
Gd3 O1W 2.441(5) . ?
Gd3 O18 2.462(5) . ?
Gd3 O2W 2.487(5) . ?
Gd3 O10 2.488(5) . ?
Gd3 O7 2.493(5) 2_754 ?
Gd3 Cr2 3.365(4) . ?
Gd3 Cr2 3.399(4) 2_754 ?
Gd4 O1 2.361(4) . ?
Gd4 O20 2.427(5) . ?
Gd4 O23 2.442(5) . ?
Gd4 O21 2.461(5) . ?
Gd4 O2 2.473(4) . ?
Gd4 O4 2.496(5) 2_665 ?
Gd4 O22 2.514(6) . ?
Gd4 O24 2.577(5) . ?
Gd4 C61 2.924(8) . ?
Gd4 Cr1 3.354(3) 2_665 ?
Gd4 Cr1 3.375(4) . ?
Cr1 O4 1.974(4) . ?
Cr1 O1 1.992(4) . ?
Cr1 O1 1.994(4) 2_665 ?
Cr1 O2 2.005(4) . ?
Cr1 O3 2.036(4) 2_665 ?
Cr1 O5 2.044(4) 2_665 ?
Cr1 Cr1 2.977(4) 2_665 ?
Cr2 O6 1.988(4) . ?
Cr2 O6 1.992(4) 2_754 ?
Cr2 O10 2.012(4) . ?
Cr2 O9 2.016(5) . ?
Cr2 O7 2.028(4) . ?
Cr2 O8 2.057(5) . ?
O2 H2C 0.9800 . ?
O3 C32 1.279(7) . ?
O4 H4C 0.8200 . ?
O5 C65 1.272(8) . ?
O7 H7A 0.8200 . ?
O8 C34 1.276(7) . ?
O9 C38 1.282(7) . ?
O11 C50 1.286(8) . ?
O12 C38 1.277(8) . ?
O13 C31 1.279(7) . ?
O14 C32 1.288(7) . ?
O15 C37 1.276(7) . ?
O16 C45 1.272(8) . ?
O17 C34 1.258(8) . ?
O18 C31 1.283(7) . ?
O19 C50 1.272(8) . ?
O20 C37 1.259(7) . ?
O21 C45 1.261(8) . ?
O22 C61 1.248(9) . ?
O23 C65 1.307(8) . ?
N1 C40 1.343(9) . ?
N1 C72 1.369(9) . ?
O24 C61 1.298(9) . ?
C31 C42 1.539(8) . ?
C32 C33 1.537(8) . ?
C33 C58 1.379(9) . ?
C33 C44 1.387(9) . ?
C34 C54 1.535(9) . ?
C36 C84 1.389(10) . ?
C36 C70 1.414(11) . ?
C36 C38 1.548(9) . ?
C37 C35 1.557(8) . ?
C40 C44 1.419(9) . ?
C40 H40A 0.9300 . ?
N4 C46 1.347(9) . ?
N4 C55 1.353(9) . ?
C46 C43 1.392(7) . ?
C46 H46A 0.9300 . ?
C43 C35 1.401(7) . ?
C43 H43A 0.9300 . ?
C35 C47 1.396(7) . ?
C47 C55 1.400(7) . ?
C47 H47A 0.9300 . ?
C55 H55A 0.9300 . ?
C42 C59 1.395(9) . ?
C42 C66 1.409(9) . ?
C44 H44A 0.9300 . ?
C45 C51 1.542(9) . ?
N6 C83 1.328(10) . ?
N6 C77 1.339(11) . ?
N8 C91 1.331(13) . ?
N8 C94 1.351(15) . ?
C50 C67 1.517(9) . ?
C51 C69 1.389(10) . ?
C51 C76 1.397(11) . ?
N2 C60 1.328(10) . ?
N2 C73 1.360(10) . ?
C54 C57 1.383(10) . ?
C54 C79 1.392(10) . ?
N3 C87 1.319(11) . ?
N3 C85 1.353(12) . ?
C57 C87 1.413(10) . ?
C57 H57A 0.9300 . ?
C58 C72 1.398(10) . ?
C58 H58A 0.9300 . ?
C59 C60 1.411(10) . ?
C59 H59A 0.9300 . ?
C60 H60A 0.9300 . ?
C61 C71 1.560(10) . ?
C62 C64 1.384(10) . ?
C62 C77 1.413(10) . ?
C62 H62A 0.9300 . ?
N9 C74 1.316(11) . ?
N9 C86 1.352(12) . ?
C64 C75 1.381(10) . ?
C64 C65 1.539(8) . ?
C66 C73 1.382(10) . ?
C66 H66A 0.9300 . ?
C67 C95 1.366(12) . ?
C67 C78 1.403(11) . ?
N5 C80 1.350(13) . ?
N5 C81 1.366(13) . ?
C69 C80 1.410(11) . ?
C69 H69A 0.9300 . ?
C70 C74 1.386(11) . ?
C70 H70A 0.9300 . ?
C71 C88 1.367(12) . ?
C71 C82 1.403(8) . ?
C72 H72A 0.9300 . ?
C73 H73A 0.9300 . ?
C74 H74A 0.9300 . ?
C75 C83 1.454(10) . ?
C75 H75A 0.9300 . ?
C76 C81 1.380(12) . ?
C76 H76A 0.9300 . ?
C77 H77A 0.9300 . ?
C78 C92 1.383(11) . ?
C78 H78A 0.9300 . ?
C79 C85 1.408(11) . ?
C79 H79A 0.9300 . ?
C80 H80A 0.9300 . ?
C81 H81A 0.9300 . ?
C82 C91 1.420(8) . ?
C82 H82A 0.9300 . ?
C83 H83A 0.9300 . ?
C84 C86 1.401(11) . ?
C84 H84A 0.9300 . ?
C85 H85A 0.9300 . ?
C86 H86A 0.9300 . ?
C87 H87A 0.9300 . ?
C88 C94 1.401(14) . ?
C88 H88A 0.9300 . ?
C91 H91A 0.9300 . ?
C92 N7 1.339(14) . ?
C92 H92A 0.9300 . ?
N7 C98 1.383(16) . ?
C94 H94A 0.9300 . ?
C95 C98 1.402(14) . ?
C95 H95A 0.9300 . ?
C98 H98A 0.9300 . ?
O1W H1A 0.8826 . ?
O1W H1B 0.8423 . ?
O2W H2A 0.8349 . ?
O2W H2B 0.8236 . ?
O3W H3A 0.9267 . ?
O3W H3B 0.9601 . ?
O4W H4A 0.8405 . ?
O4W H4B 0.8471 . ?
O5W H5A 0.8219 . ?
O5W H5B 0.8252 . ?
O6W H6E 0.8465 . ?
O6W H6F 0.8460 . ?
O7W H7E 0.8114 . ?
O7W H7F 0.8178 . ?
O8W H8E 0.8628 . ?
O8W H8F 0.8405 . ?
O9W H9E 0.8470 . ?
O9W H9F 0.8465 . ?
O10W H10E 0.8490 . ?
O10W H10F 0.8417 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Gd1 O11 79.02(16) . 2_754 ?
O6 Gd1 O13 140.36(14) . . ?
O11 Gd1 O13 140.55(15) 2_754 . ?
O6 Gd1 O3W 110.81(15) . . ?
O11 Gd1 O3W 74.51(18) 2_754 . ?
O13 Gd1 O3W 88.41(17) . . ?
O6 Gd1 O12 81.75(16) . . ?
O11 Gd1 O12 76.43(18) 2_754 . ?
O13 Gd1 O12 102.31(16) . . ?
O3W Gd1 O12 145.13(14) . . ?
O6 Gd1 O10 70.01(12) . . ?
O11 Gd1 O10 140.59(15) 2_754 . ?
O13 Gd1 O10 72.95(13) . . ?
O3W Gd1 O10 139.02(15) . . ?
O12 Gd1 O10 75.57(15) . . ?
O6 Gd1 O7 69.35(14) . 2_754 ?
O11 Gd1 O7 122.37(14) 2_754 2_754 ?
O13 Gd1 O7 84.48(14) . 2_754 ?
O3W Gd1 O7 73.73(14) . 2_754 ?
O12 Gd1 O7 139.64(14) . 2_754 ?
O10 Gd1 O7 68.50(12) . 2_754 ?
O6 Gd1 N1 147.67(15) . 2_665 ?
O11 Gd1 N1 72.87(18) 2_754 2_665 ?
O13 Gd1 N1 68.66(16) . 2_665 ?
O3W Gd1 N1 76.86(19) . 2_665 ?
O12 Gd1 N1 76.49(19) . 2_665 ?
O10 Gd1 N1 125.48(15) . 2_665 ?
O7 Gd1 N1 140.40(16) 2_754 2_665 ?
O6 Gd1 Cr2 35.30(8) . . ?
O11 Gd1 Cr2 106.92(15) 2_754 . ?
O13 Gd1 Cr2 109.09(12) . . ?
O3W Gd1 Cr2 139.04(13) . . ?
O12 Gd1 Cr2 68.57(13) . . ?
O10 Gd1 Cr2 36.15(10) . . ?
O7 Gd1 Cr2 71.61(10) 2_754 . ?
N1 Gd1 Cr2 143.73(13) 2_665 . ?
O6 Gd1 Cr2 34.64(9) . 2_754 ?
O11 Gd1 Cr2 96.11(13) 2_754 2_754 ?
O13 Gd1 Cr2 118.64(11) . 2_754 ?
O3W Gd1 Cr2 86.99(13) . 2_754 ?
O12 Gd1 Cr2 115.03(13) . 2_754 ?
O10 Gd1 Cr2 71.76(9) . 2_754 ?
O7 Gd1 Cr2 36.03(11) 2_754 2_754 ?
N1 Gd1 Cr2 162.33(13) 2_665 2_754 ?
Cr2 Gd1 Cr2 52.05(4) . 2_754 ?
O1 Gd2 O15 139.02(16) 2_665 . ?
O1 Gd2 O16 75.18(15) 2_665 2_665 ?
O15 Gd2 O16 144.21(15) . 2_665 ?
O1 Gd2 O4W 119.85(15) 2_665 . ?
O15 Gd2 O4W 75.85(16) . . ?
O16 Gd2 O4W 75.95(15) 2_665 . ?
O1 Gd2 O4 69.41(13) 2_665 2_665 ?
O15 Gd2 O4 76.65(15) . 2_665 ?
O16 Gd2 O4 137.90(14) 2_665 2_665 ?
O4W Gd2 O4 142.31(14) . 2_665 ?
O1 Gd2 O14 80.53(14) 2_665 . ?
O15 Gd2 O14 111.41(16) . . ?
O16 Gd2 O14 78.96(15) 2_665 . ?
O4W Gd2 O14 141.34(16) . . ?
O4 Gd2 O14 73.51(16) 2_665 . ?
O1 Gd2 O2 69.07(13) 2_665 . ?
O15 Gd2 O2 77.98(16) . . ?
O16 Gd2 O2 118.03(16) 2_665 . ?
O4W Gd2 O2 80.25(15) . . ?
O4 Gd2 O2 69.17(15) 2_665 . ?
O14 Gd2 O2 138.05(12) . . ?
O1 Gd2 O5W 141.94(14) 2_665 . ?
O15 Gd2 O5W 73.34(19) . . ?
O16 Gd2 O5W 81.08(19) 2_665 . ?
O4W Gd2 O5W 81.46(16) . . ?
O4 Gd2 O5W 114.33(16) 2_665 . ?
O14 Gd2 O5W 65.87(14) . . ?
O2 Gd2 O5W 148.96(14) . . ?
O1 Gd2 Cr1 35.36(8) 2_665 2_665 ?
O15 Gd2 Cr1 111.28(13) . 2_665 ?
O16 Gd2 Cr1 104.33(13) 2_665 2_665 ?
O4W Gd2 Cr1 147.92(12) . 2_665 ?
O4 Gd2 Cr1 35.29(9) 2_665 2_665 ?
O14 Gd2 Cr1 67.19(13) . 2_665 ?
O2 Gd2 Cr1 71.33(12) . 2_665 ?
O5W Gd2 Cr1 130.58(12) . 2_665 ?
O1 Gd2 Cr1 34.79(10) 2_665 . ?
O15 Gd2 Cr1 112.69(15) . . ?
O16 Gd2 Cr1 91.79(15) 2_665 . ?
O4W Gd2 Cr1 96.02(12) . . ?
O4 Gd2 Cr1 71.68(11) 2_665 . ?
O14 Gd2 Cr1 113.79(10) . . ?
O2 Gd2 Cr1 35.54(9) . . ?
O5W Gd2 Cr1 172.82(12) . . ?
Cr1 Gd2 Cr1 52.01(5) 2_665 . ?
O1 Gd2 Gd4 72.20(9) 2_665 . ?
O15 Gd2 Gd4 66.83(12) . . ?
O16 Gd2 Gd4 144.44(12) 2_665 . ?
O4W Gd2 Gd4 108.74(11) . . ?
O4 Gd2 Gd4 35.51(10) 2_665 . ?
O14 Gd2 Gd4 108.82(10) . . ?
O2 Gd2 Gd4 35.15(10) . . ?
O5W Gd2 Gd4 134.22(13) . . ?
Cr1 Gd2 Gd4 52.76(5) 2_665 . ?
Cr1 Gd2 Gd4 52.96(5) . . ?
O6 Gd3 O17 82.20(14) 2_754 . ?
O6 Gd3 O19 76.03(14) 2_754 . ?
O17 Gd3 O19 78.06(18) . . ?
O6 Gd3 O1W 115.42(16) 2_754 . ?
O17 Gd3 O1W 144.22(15) . . ?
O19 Gd3 O1W 76.79(18) . . ?
O6 Gd3 O18 139.01(14) 2_754 . ?
O17 Gd3 O18 106.44(17) . . ?
O19 Gd3 O18 144.65(15) . . ?
O1W Gd3 O18 81.09(19) . . ?
O6 Gd3 O2W 145.77(15) 2_754 . ?
O17 Gd3 O2W 71.97(18) . . ?
O19 Gd3 O2W 76.92(18) . . ?
O1W Gd3 O2W 77.84(19) . . ?
O18 Gd3 O2W 71.66(18) . . ?
O6 Gd3 O10 70.44(13) 2_754 . ?
O17 Gd3 O10 72.71(15) . . ?
O19 Gd3 O10 137.78(15) . . ?
O1W Gd3 O10 141.23(14) . . ?
O18 Gd3 O10 74.17(17) . . ?
O2W Gd3 O10 120.15(16) . . ?
O6 Gd3 O7 69.85(12) 2_754 2_754 ?
O17 Gd3 O7 137.50(16) . 2_754 ?
O19 Gd3 O7 122.55(14) . 2_754 ?
O1W Gd3 O7 78.05(16) . 2_754 ?
O18 Gd3 O7 78.32(14) . 2_754 ?
O2W Gd3 O7 143.85(15) . 2_754 ?
O10 Gd3 O7 68.13(12) . 2_754 ?
O6 Gd3 Cr2 35.55(11) 2_754 . ?
O17 Gd3 Cr2 66.79(11) . . ?
O19 Gd3 Cr2 103.66(13) . . ?
O1W Gd3 Cr2 144.46(12) . . ?
O18 Gd3 Cr2 110.33(15) . . ?
O2W Gd3 Cr2 137.46(14) . . ?
O10 Gd3 Cr2 36.46(8) . . ?
O7 Gd3 Cr2 71.98(9) 2_754 . ?
O6 Gd3 Cr2 34.86(10) 2_754 2_754 ?
O17 Gd3 Cr2 114.94(14) . 2_754 ?
O19 Gd3 Cr2 94.63(13) . 2_754 ?
O1W Gd3 Cr2 92.15(15) . 2_754 ?
O18 Gd3 Cr2 113.56(13) . 2_754 ?
O2W Gd3 Cr2 168.08(14) . 2_754 ?
O10 Gd3 Cr2 71.75(10) . 2_754 ?
O7 Gd3 Cr2 36.30(9) 2_754 2_754 ?
Cr2 Gd3 Cr2 52.32(7) . 2_754 ?
O1 Gd4 O20 141.34(15) . . ?
O1 Gd4 O23 83.77(16) . . ?
O20 Gd4 O23 98.35(17) . . ?
O1 Gd4 O21 76.33(16) . . ?
O20 Gd4 O21 142.26(15) . . ?
O23 Gd4 O21 80.30(17) . . ?
O1 Gd4 O2 70.13(13) . . ?
O20 Gd4 O2 84.36(16) . . ?
O23 Gd4 O2 138.62(15) . . ?
O21 Gd4 O2 121.41(17) . . ?
O1 Gd4 O4 70.25(13) . 2_665 ?
O20 Gd4 O4 73.68(14) . 2_665 ?
O23 Gd4 O4 72.44(16) . 2_665 ?
O21 Gd4 O4 138.52(15) . 2_665 ?
O2 Gd4 O4 68.79(15) . 2_665 ?
O1 Gd4 O22 115.34(15) . . ?
O20 Gd4 O22 83.84(17) . . ?
O23 Gd4 O22 146.10(17) . . ?
O21 Gd4 O22 77.86(17) . . ?
O2 Gd4 O22 75.26(16) . . ?
O4 Gd4 O22 138.92(14) 2_665 . ?
O1 Gd4 O24 146.83(16) . . ?
O20 Gd4 O24 71.59(18) . . ?
O23 Gd4 O24 96.93(19) . . ?
O21 Gd4 O24 71.17(19) . . ?
O2 Gd4 O24 122.54(18) . . ?
O4 Gd4 O24 141.63(16) 2_665 . ?
O22 Gd4 O24 51.43(17) . . ?
O1 Gd4 C61 133.98(18) . . ?
O20 Gd4 C61 76.8(2) . . ?
O23 Gd4 C61 122.4(2) . . ?
O21 Gd4 C61 72.6(2) . . ?
O2 Gd4 C61 98.6(2) . . ?
O4 Gd4 C61 148.82(18) 2_665 . ?
O22 Gd4 C61 25.11(18) . . ?
O24 Gd4 C61 26.32(19) . . ?
O1 Gd4 Cr1 35.78(9) . 2_665 ?
O20 Gd4 Cr1 109.43(12) . 2_665 ?
O23 Gd4 Cr1 68.32(15) . 2_665 ?
O21 Gd4 Cr1 105.02(13) . 2_665 ?
O2 Gd4 Cr1 71.88(13) . 2_665 ?
O4 Gd4 Cr1 35.77(10) 2_665 2_665 ?
O22 Gd4 Cr1 142.81(12) . 2_665 ?
O24 Gd4 Cr1 165.25(13) . 2_665 ?
C61 Gd4 Cr1 167.50(16) . 2_665 ?
O1 Gd4 Cr1 35.35(10) . . ?
O20 Gd4 Cr1 118.77(14) . . ?
O23 Gd4 Cr1 116.89(12) . . ?
O21 Gd4 Cr1 94.29(16) . . ?
O2 Gd4 Cr1 36.11(9) . . ?
O4 Gd4 Cr1 72.02(11) 2_665 . ?
O22 Gd4 Cr1 90.43(12) . . ?
O24 Gd4 Cr1 140.72(14) . . ?
C61 Gd4 Cr1 115.06(17) . . ?
Cr1 Gd4 Cr1 52.52(6) 2_665 . ?
O1 Gd4 Gd2 73.40(10) . . ?
O20 Gd4 Gd2 69.14(11) . . ?
O23 Gd4 Gd2 107.38(12) . . ?
O21 Gd4 Gd2 147.58(12) . . ?
O2 Gd4 Gd2 35.32(10) . . ?
O4 Gd4 Gd2 34.95(10) 2_665 . ?
O22 Gd4 Gd2 104.97(12) . . ?
O24 Gd4 Gd2 136.08(14) . . ?
C61 Gd4 Gd2 122.73(17) . . ?
Cr1 Gd4 Gd2 53.29(6) 2_665 . ?
Cr1 Gd4 Gd2 53.80(6) . . ?
O4 Cr1 O1 87.92(17) . . ?
O4 Cr1 O1 89.62(17) . 2_665 ?
O1 Cr1 O1 83.34(18) . 2_665 ?
O4 Cr1 O2 175.08(15) . . ?
O1 Cr1 O2 88.09(16) . . ?
O1 Cr1 O2 87.05(17) 2_665 . ?
O4 Cr1 O3 93.69(18) . 2_665 ?
O1 Cr1 O3 94.29(19) . 2_665 ?
O1 Cr1 O3 175.87(16) 2_665 2_665 ?
O2 Cr1 O3 89.49(17) . 2_665 ?
O4 Cr1 O5 92.85(17) . 2_665 ?
O1 Cr1 O5 177.60(16) . 2_665 ?
O1 Cr1 O5 94.38(19) 2_665 2_665 ?
O2 Cr1 O5 91.02(17) . 2_665 ?
O3 Cr1 O5 87.9(2) 2_665 2_665 ?
O4 Cr1 Cr1 88.35(15) . 2_665 ?
O1 Cr1 Cr1 41.70(12) . 2_665 ?
O1 Cr1 Cr1 41.64(11) 2_665 2_665 ?
O2 Cr1 Cr1 86.75(15) . 2_665 ?
O3 Cr1 Cr1 135.89(14) 2_665 2_665 ?
O5 Cr1 Cr1 136.02(14) 2_665 2_665 ?
O4 Cr1 Gd4 47.66(11) . 2_665 ?
O1 Cr1 Gd4 94.00(15) . 2_665 ?
O1 Cr1 Gd4 43.80(12) 2_665 2_665 ?
O2 Cr1 Gd4 129.84(12) . 2_665 ?
O3 Cr1 Gd4 140.01(14) 2_665 2_665 ?
O5 Cr1 Gd4 84.85(16) 2_665 2_665 ?
Cr1 Cr1 Gd4 64.10(8) 2_665 2_665 ?
O4 Cr1 Gd4 130.09(12) . . ?
O1 Cr1 Gd4 43.29(11) . . ?
O1 Cr1 Gd4 93.33(13) 2_665 . ?
O2 Cr1 Gd4 46.63(12) . . ?
O3 Cr1 Gd4 82.64(15) 2_665 . ?
O5 Cr1 Gd4 136.38(13) 2_665 . ?
Cr1 Cr1 Gd4 63.38(6) 2_665 . ?
Gd4 Cr1 Gd4 127.48(6) 2_665 . ?
O4 Cr1 Gd2 46.09(11) . 2_665 ?
O1 Cr1 Gd2 43.55(12) . 2_665 ?
O1 Cr1 Gd2 94.78(15) 2_665 2_665 ?
O2 Cr1 Gd2 130.61(11) . 2_665 ?
O3 Cr1 Gd2 85.76(15) 2_665 2_665 ?
O5 Cr1 Gd2 137.72(14) 2_665 2_665 ?
Cr1 Cr1 Gd2 64.59(9) 2_665 2_665 ?
Gd4 Cr1 Gd2 73.95(10) 2_665 2_665 ?
Gd4 Cr1 Gd2 84.04(8) . 2_665 ?
O4 Cr1 Gd2 131.41(13) . . ?
O1 Cr1 Gd2 93.78(13) . . ?
O1 Cr1 Gd2 42.73(11) 2_665 . ?
O2 Cr1 Gd2 46.07(12) . . ?
O3 Cr1 Gd2 134.40(12) 2_665 . ?
O5 Cr1 Gd2 84.00(14) 2_665 . ?
Cr1 Cr1 Gd2 63.40(6) 2_665 . ?
Gd4 Cr1 Gd2 83.83(8) 2_665 . ?
Gd4 Cr1 Gd2 73.25(11) . . ?
Gd2 Cr1 Gd2 127.99(5) 2_665 . ?
O6 Cr2 O6 82.92(15) . 2_754 ?
O6 Cr2 O10 87.64(15) . . ?
O6 Cr2 O10 88.82(16) 2_754 . ?
O6 Cr2 O9 93.17(16) . . ?
O6 Cr2 O9 175.44(16) 2_754 . ?
O10 Cr2 O9 93.37(18) . . ?
O6 Cr2 O7 87.78(14) . . ?
O6 Cr2 O7 87.57(17) 2_754 . ?
O10 Cr2 O7 174.49(15) . . ?
O9 Cr2 O7 89.94(18) . . ?
O6 Cr2 O8 179.30(17) . . ?
O6 Cr2 O8 96.38(16) 2_754 . ?
O10 Cr2 O8 92.26(16) . . ?
O9 Cr2 O8 87.53(17) . . ?
O7 Cr2 O8 92.28(15) . . ?
O6 Cr2 Gd3 94.39(11) . . ?
O6 Cr2 Gd3 43.70(10) 2_754 . ?
O10 Cr2 Gd3 47.30(14) . . ?
O9 Cr2 Gd3 139.42(12) . . ?
O7 Cr2 Gd3 130.13(14) . . ?
O8 Cr2 Gd3 85.04(12) . . ?
O6 Cr2 Gd1 43.72(12) . . ?
O6 Cr2 Gd1 94.66(12) 2_754 . ?
O10 Cr2 Gd1 45.90(11) . . ?
O9 Cr2 Gd1 84.04(13) . . ?
O7 Cr2 Gd1 130.31(11) . . ?
O8 Cr2 Gd1 136.37(13) . . ?
Gd3 Cr2 Gd1 74.52(7) . . ?
O6 Cr2 Gd3 42.87(11) . 2_754 ?
O6 Cr2 Gd3 93.31(11) 2_754 2_754 ?
O10 Cr2 Gd3 129.44(13) . 2_754 ?
O9 Cr2 Gd3 82.21(13) . 2_754 ?
O7 Cr2 Gd3 46.72(12) . 2_754 ?
O8 Cr2 Gd3 137.36(13) . 2_754 ?
Gd3 Cr2 Gd3 127.68(7) . 2_754 ?
Gd1 Cr2 Gd3 83.63(10) . 2_754 ?
O6 Cr2 Gd1 93.48(11) . 2_754 ?
O6 Cr2 Gd1 42.74(13) 2_754 2_754 ?
O10 Cr2 Gd1 130.66(11) . 2_754 ?
O9 Cr2 Gd1 135.67(15) . 2_754 ?
O7 Cr2 Gd1 46.66(11) . 2_754 ?
O8 Cr2 Gd1 86.05(12) . 2_754 ?
Gd3 Cr2 Gd1 83.51(9) . 2_754 ?
Gd1 Cr2 Gd1 127.95(4) . 2_754 ?
Gd3 Cr2 Gd1 73.57(4) 2_754 2_754 ?
Cr1 O1 Cr1 96.66(18) . 2_665 ?
Cr1 O1 Gd4 101.36(17) . . ?
Cr1 O1 Gd4 100.41(17) 2_665 . ?
Cr1 O1 Gd2 101.10(16) . 2_665 ?
Cr1 O1 Gd2 102.47(17) 2_665 2_665 ?
Gd4 O1 Gd2 145.60(17) . 2_665 ?
Cr1 O2 Gd4 97.27(16) . . ?
Cr1 O2 Gd2 98.39(15) . . ?
Gd4 O2 Gd2 109.53(17) . . ?
Cr1 O2 H2C 116.3 . . ?
Gd4 O2 H2C 116.3 . . ?
Gd2 O2 H2C 116.3 . . ?
C32 O3 Cr1 127.3(4) . 2_665 ?
Cr1 O4 Gd2 98.62(15) . 2_665 ?
Cr1 O4 Gd4 96.58(15) . 2_665 ?
Gd2 O4 Gd4 109.54(17) 2_665 2_665 ?
Cr1 O4 H4C 109.5 . . ?
Gd2 O4 H4C 54.9 2_665 . ?
Gd4 O4 H4C 55.1 2_665 . ?
C65 O5 Cr1 127.1(4) . 2_665 ?
Cr2 O6 Cr2 97.08(15) . 2_754 ?
Cr2 O6 Gd3 102.27(15) . 2_754 ?
Cr2 O6 Gd3 100.75(15) 2_754 2_754 ?
Cr2 O6 Gd1 100.99(14) . . ?
Cr2 O6 Gd1 102.62(17) 2_754 . ?
Gd3 O6 Gd1 144.47(16) 2_754 . ?
Cr2 O7 Gd3 96.97(14) . 2_754 ?
Cr2 O7 Gd1 97.31(16) . 2_754 ?
Gd3 O7 Gd1 109.48(13) 2_754 2_754 ?
Cr2 O7 H7A 109.5 . . ?
Gd3 O7 H7A 55.6 2_754 . ?
Gd1 O7 H7A 54.5 2_754 . ?
C34 O8 Cr2 125.8(4) . . ?
C38 O9 Cr2 128.4(4) . . ?
Cr2 O10 Gd1 97.95(14) . . ?
Cr2 O10 Gd3 96.24(16) . . ?
Gd1 O10 Gd3 111.57(14) . . ?
C50 O11 Gd1 136.4(4) . 2_754 ?
C38 O12 Gd1 130.1(4) . . ?
C31 O13 Gd1 132.4(4) . . ?
C32 O14 Gd2 132.7(4) . . ?
C37 O15 Gd2 137.0(4) . . ?
C45 O16 Gd2 122.0(4) . 2_665 ?
C34 O17 Gd3 136.0(4) . . ?
C31 O18 Gd3 131.8(4) . . ?
C50 O19 Gd3 135.3(4) . . ?
C37 O20 Gd4 134.6(4) . . ?
C45 O21 Gd4 134.8(4) . . ?
C61 O22 Gd4 96.1(4) . . ?
C65 O23 Gd4 131.1(4) . . ?
C40 N1 C72 115.2(6) . . ?
C40 N1 Gd1 125.8(4) . 2_665 ?
C72 N1 Gd1 118.7(4) . 2_665 ?
C61 O24 Gd4 92.0(4) . . ?
O13 C31 O18 125.4(5) . . ?
O13 C31 C42 116.9(6) . . ?
O18 C31 C42 117.7(6) . . ?
O3 C32 O14 126.3(5) . . ?
O3 C32 C33 116.0(5) . . ?
O14 C32 C33 117.7(5) . . ?
C58 C33 C44 117.3(6) . . ?
C58 C33 C32 119.9(6) . . ?
C44 C33 C32 122.8(6) . . ?
O17 C34 O8 125.5(6) . . ?
O17 C34 C54 116.3(6) . . ?
O8 C34 C54 118.1(6) . . ?
C84 C36 C70 115.4(7) . . ?
C84 C36 C38 123.6(7) . . ?
C70 C36 C38 121.0(6) . . ?
O20 C37 O15 126.9(6) . . ?
O20 C37 C35 117.5(5) . . ?
O15 C37 C35 115.6(5) . . ?
O12 C38 O9 128.0(6) . . ?
O12 C38 C36 117.9(6) . . ?
O9 C38 C36 114.0(6) . . ?
N1 C40 C44 123.4(7) . . ?
N1 C40 H40A 118.3 . . ?
C44 C40 H40A 118.3 . . ?
C46 N4 C55 116.5(6) . . ?
N4 C46 C43 124.8(7) . . ?
N4 C46 H46A 117.6 . . ?
C43 C46 H46A 117.6 . . ?
C46 C43 C35 117.7(6) . . ?
C46 C43 H43A 121.1 . . ?
C35 C43 H43A 121.1 . . ?
C47 C35 C43 118.9(6) . . ?
C47 C35 C37 121.3(5) . . ?
C43 C35 C37 119.7(5) . . ?
C35 C47 C55 118.7(6) . . ?
C35 C47 H47A 120.7 . . ?
C55 C47 H47A 120.7 . . ?
N4 C55 C47 123.4(7) . . ?
N4 C55 H55A 118.3 . . ?
C47 C55 H55A 118.3 . . ?
C59 C42 C66 117.8(6) . . ?
C59 C42 C31 120.0(6) . . ?
C66 C42 C31 122.1(6) . . ?
C33 C44 C40 120.0(7) . . ?
C33 C44 H44A 120.0 . . ?
C40 C44 H44A 120.0 . . ?
O21 C45 O16 128.3(6) . . ?
O21 C45 C51 115.3(6) . . ?
O16 C45 C51 116.4(6) . . ?
C83 N6 C77 116.6(7) . . ?
C91 N8 C94 117.7(8) . . ?
O19 C50 O11 127.1(6) . . ?
O19 C50 C67 118.3(6) . . ?
O11 C50 C67 114.6(6) . . ?
C69 C51 C76 116.7(7) . . ?
C69 C51 C45 123.2(7) . . ?
C76 C51 C45 120.0(7) . . ?
C60 N2 C73 115.3(6) . . ?
C57 C54 C79 118.2(6) . . ?
C57 C54 C34 122.6(6) . . ?
C79 C54 C34 119.1(7) . . ?
C87 N3 C85 116.0(7) . . ?
C54 C57 C87 119.8(8) . . ?
C54 C57 H57A 120.1 . . ?
C87 C57 H57A 120.1 . . ?
C33 C58 C72 119.7(7) . . ?
C33 C58 H58A 120.1 . . ?
C72 C58 H58A 120.1 . . ?
C42 C59 C60 117.4(7) . . ?
C42 C59 H59A 121.3 . . ?
C60 C59 H59A 121.3 . . ?
N2 C60 C59 125.9(7) . . ?
N2 C60 H60A 117.0 . . ?
C59 C60 H60A 117.0 . . ?
O22 C61 O24 120.5(7) . . ?
O22 C61 C71 120.4(7) . . ?
O24 C61 C71 119.1(7) . . ?
O22 C61 Gd4 58.7(4) . . ?
O24 C61 Gd4 61.7(4) . . ?
C71 C61 Gd4 178.1(5) . . ?
C64 C62 C77 118.8(8) . . ?
C64 C62 H62A 120.6 . . ?
C77 C62 H62A 120.6 . . ?
C74 N9 C86 116.0(7) . . ?
C75 C64 C62 118.4(7) . . ?
C75 C64 C65 120.8(6) . . ?
C62 C64 C65 120.8(7) . . ?
O5 C65 O23 126.7(6) . . ?
O5 C65 C64 114.8(6) . . ?
O23 C65 C64 118.5(6) . . ?
C73 C66 C42 119.4(7) . . ?
C73 C66 H66A 120.3 . . ?
C42 C66 H66A 120.3 . . ?
C95 C67 C78 116.7(7) . . ?
C95 C67 C50 120.0(8) . . ?
C78 C67 C50 123.2(7) . . ?
C80 N5 C81 116.7(8) . . ?
C51 C69 C80 119.8(8) . . ?
C51 C69 H69A 120.1 . . ?
C80 C69 H69A 120.1 . . ?
C74 C70 C36 120.5(8) . . ?
C74 C70 H70A 119.8 . . ?
C36 C70 H70A 119.8 . . ?
C88 C71 C82 119.3(8) . . ?
C88 C71 C61 121.0(8) . . ?
C82 C71 C61 119.6(7) . . ?
N1 C72 C58 124.3(7) . . ?
N1 C72 H72A 117.8 . . ?
C58 C72 H72A 117.8 . . ?
N2 C73 C66 124.0(7) . . ?
N2 C73 H73A 118.0 . . ?
C66 C73 H73A 118.0 . . ?
N9 C74 C70 124.3(9) . . ?
N9 C74 H74A 117.8 . . ?
C70 C74 H74A 117.8 . . ?
C64 C75 C83 118.6(7) . . ?
C64 C75 H75A 120.7 . . ?
C83 C75 H75A 120.7 . . ?
C81 C76 C51 121.0(9) . . ?
C81 C76 H76A 119.5 . . ?
C51 C76 H76A 119.5 . . ?
N6 C77 C62 124.5(8) . . ?
N6 C77 H77A 117.8 . . ?
C62 C77 H77A 117.8 . . ?
C92 C78 C67 121.0(9) . . ?
C92 C78 H78A 119.5 . . ?
C67 C78 H78A 119.5 . . ?
C54 C79 C85 117.1(8) . . ?
C54 C79 H79A 121.4 . . ?
C85 C79 H79A 121.4 . . ?
N5 C80 C69 123.0(9) . . ?
N5 C80 H80A 118.5 . . ?
C69 C80 H80A 118.5 . . ?
N5 C81 C76 122.7(9) . . ?
N5 C81 H81A 118.7 . . ?
C76 C81 H81A 118.7 . . ?
C71 C82 C91 120.3(9) . . ?
C71 C82 H82A 119.8 . . ?
C91 C82 H82A 119.8 . . ?
N6 C83 C75 123.1(8) . . ?
N6 C83 H83A 118.5 . . ?
C75 C83 H83A 118.5 . . ?
C36 C84 C86 119.7(8) . . ?
C36 C84 H84A 120.1 . . ?
C86 C84 H84A 120.1 . . ?
N3 C85 C79 125.3(8) . . ?
N3 C85 H85A 117.4 . . ?
C79 C85 H85A 117.4 . . ?
N9 C86 C84 124.0(9) . . ?
N9 C86 H86A 118.0 . . ?
C84 C86 H86A 118.0 . . ?
N3 C87 C57 123.4(9) . . ?
N3 C87 H87A 118.3 . . ?
C57 C87 H87A 118.3 . . ?
C71 C88 C94 116.3(11) . . ?
C71 C88 H88A 121.9 . . ?
C94 C88 H88A 121.9 . . ?
N8 C91 C82 120.3(10) . . ?
N8 C91 H91A 119.8 . . ?
C82 C91 H91A 119.8 . . ?
N7 C92 C78 122.1(10) . . ?
N7 C92 H92A 118.9 . . ?
C78 C92 H92A 118.9 . . ?
C92 N7 C98 118.0(10) . . ?
N8 C94 C88 126.0(11) . . ?
N8 C94 H94A 117.0 . . ?
C88 C94 H94A 117.0 . . ?
C67 C95 C98 121.3(11) . . ?
C67 C95 H95A 119.4 . . ?
C98 C95 H95A 119.4 . . ?
N7 C98 C95 120.7(12) . . ?
N7 C98 H98A 119.6 . . ?
C95 C98 H98A 119.6 . . ?
Gd3 O1W H1A 98.4 . . ?
Gd3 O1W H1B 104.6 . . ?
H1A O1W H1B 125.0 . . ?
Gd3 O2W H2A 118.2 . . ?
Gd3 O2W H2B 120.6 . . ?
H2A O2W H2B 110.6 . . ?
Gd1 O3W H3A 100.1 . . ?
Gd1 O3W H3B 102.4 . . ?
H3A O3W H3B 79.6 . . ?
Gd2 O4W H4A 123.9 . . ?
Gd2 O4W H4B 125.5 . . ?
H4A O4W H4B 107.4 . . ?
Gd2 O5W H5A 123.0 . . ?
Gd2 O5W H5B 119.2 . . ?
H5A O5W H5B 113.8 . . ?
H6E O6W H6F 93.6 . . ?
H7E O7W H7F 120.3 . . ?
H8E O8W H8F 104.5 . . ?
H9E O9W H9F 105.9 . . ?
H10E O10W H10F 110.8 . . ?

_refine_diff_density_max         1.445
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.133



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_tb-cr_sq
_database_code_depnum_ccdc_archive 'CCDC 1978143'
loop_
_audit_author_name
_audit_author_address
'Yan Xu'
;Nanjing Tech University
China
;
_audit_update_record             
;
2020-01-16 deposited with the CCDC.	2020-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C108 H124 Cr4 N18 O71 Tb8'
_chemical_formula_weight         4289.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.7114(8)
_cell_length_b                   14.2047(8)
_cell_length_c                   20.6032(12)
_cell_angle_alpha                86.5570(10)
_cell_angle_beta                 80.0960(10)
_cell_angle_gamma                88.5620(10)
_cell_volume                     3945.4(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7860
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      26.05

_exptl_crystal_description       block
_exptl_crystal_colour            magenta
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_F_000             2082
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    3.891
_shelx_estimated_absorpt_T_min   0.593
_shelx_estimated_absorpt_T_max   0.632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.593
_exptl_absorpt_correction_T_max  0.632
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28601
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.005
_diffrn_reflns_theta_max         25.100
_diffrn_reflns_theta_full        25.100
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             13881
_reflns_number_gt                12454
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0434P)²+9.6682P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13881
_refine_ls_number_parameters     956
_refine_ls_number_restraints     116
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0310
_refine_ls_wR_factor_ref         0.0899
_refine_ls_wR_factor_gt          0.0871
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.148
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.88312(2) 0.10276(2) -0.39003(2) 0.01695(7) Uani 1 1 d . . . . .
Tb2 Tb 0.35852(2) 0.63425(2) -0.05284(2) 0.01642(7) Uani 1 1 d . . . . .
Tb3 Tb 0.80336(2) -0.06980(2) -0.51739(2) 0.01905(7) Uani 1 1 d . . . . .
Tb4 Tb 0.37152(2) 0.35542(2) -0.03781(2) 0.02073(7) Uani 1 1 d . U . . .
Cr1 Cr 0.56237(5) 0.49965(5) -0.06499(4) 0.01380(16) Uani 1 1 d . . . . .
Cr2 Cr 1.00883(5) -0.08063(5) -0.45352(4) 0.01437(16) Uani 1 1 d . . . . .
O1 O 0.5038(2) 0.4088(2) 0.00469(15) 0.0141(7) Uani 1 1 d . . . . .
O2 O 0.4382(2) 0.4954(2) -0.10131(16) 0.0182(7) Uani 1 1 d . . . . .
H2C H 0.445305 0.493869 -0.149390 0.022 Uiso 1 1 calc R U . . .
O3 O 0.3777(3) 0.5991(3) 0.12537(17) 0.0244(8) Uani 1 1 d . . . . .
O4 O 0.6770(2) 0.5029(2) -0.02013(16) 0.0175(7) Uani 1 1 d . . . . .
H4C H 0.658028 0.503806 0.019805 0.026 Uiso 1 1 calc R U . . .
O5 O 0.3824(3) 0.4025(3) 0.13459(18) 0.0281(8) Uani 1 1 d . . . . .
O6 O 1.0258(2) 0.0563(2) -0.45895(15) 0.0141(7) Uani 1 1 d . . . . .
O7 O 1.1496(2) -0.0910(2) -0.49741(16) 0.0178(7) Uani 1 1 d . . . . .
H7A H 1.161164 -0.049433 -0.526918 0.027 Uiso 1 1 calc R U . . .
O8 O 0.9912(3) -0.2216(2) -0.44967(18) 0.0265(8) Uani 1 1 d . . . . .
O9 O 1.0508(3) -0.0971(3) -0.36586(17) 0.0261(8) Uani 1 1 d . . . . .
O10 O 0.8689(2) -0.0584(2) -0.41589(16) 0.0179(7) Uani 1 1 d . . . . .
O11 O 1.0014(3) -0.2062(3) -0.6363(2) 0.0389(10) Uani 1 1 d . . . . .
O12 O 0.9595(3) 0.0136(3) -0.30895(17) 0.0272(8) Uani 1 1 d . . . . .
O13 O 0.7136(3) 0.0619(3) -0.35913(19) 0.0327(9) Uani 1 1 d . . . . .
O14 O 0.3043(3) 0.6926(2) 0.05617(16) 0.0244(8) Uani 1 1 d . . . . .
O15 O 0.2277(3) 0.5640(3) -0.0921(2) 0.0332(9) Uani 1 1 d . . . . .
O16 O 0.5472(3) 0.2266(3) 0.06025(19) 0.0303(9) Uani 1 1 d . . . . .
O17 O 0.8438(3) -0.2240(3) -0.4818(2) 0.0350(9) Uani 1 1 d . . . . .
O18 O 0.6670(3) -0.0185(3) -0.43825(18) 0.0321(9) Uani 1 1 d D . . . .
O19 O 0.8471(3) -0.1444(3) -0.6182(2) 0.0365(10) Uani 1 1 d D . . . .
O20 O 0.2211(3) 0.4079(3) -0.0704(2) 0.0342(9) Uani 1 1 d . . . . .
O21 O 0.4705(3) 0.2158(3) -0.0264(2) 0.0414(11) Uani 1 1 d . . . . .
O22 O 0.4099(4) 0.3075(3) -0.1507(2) 0.0495(11) Uani 1 1 d D U . . .
O23 O 0.3106(3) 0.3059(3) 0.0735(2) 0.0386(10) Uani 1 1 d . . . . .
N1 N 0.1966(3) 0.8230(3) 0.2794(2) 0.0315(11) Uani 1 1 d . . . . .
O24 O 0.2996(4) 0.2224(4) -0.0897(3) 0.0555(12) Uani 1 1 d . U . . .
C31 C 0.6599(4) 0.0037(4) -0.3788(3) 0.0281(12) Uani 1 1 d . U . . .
C32 C 0.3246(4) 0.6685(4) 0.1117(3) 0.0227(11) Uani 1 1 d . U . . .
C33 C 0.2798(4) 0.7242(4) 0.1696(2) 0.0247(11) Uani 1 1 d . . . . .
C34 C 0.9152(4) -0.2632(4) -0.4604(3) 0.0278(12) Uani 1 1 d . . . . .
C36 C 1.0603(5) -0.0915(5) -0.2539(3) 0.0384(15) Uani 1 1 d . . . . .
C37 C 0.1845(4) 0.4868(4) -0.0831(3) 0.0259(12) Uani 1 1 d . . . . .
C38 C 1.0200(4) -0.0533(4) -0.3143(2) 0.0257(12) Uani 1 1 d . . . . .
C40 C 0.1589(5) 0.8285(4) 0.2247(3) 0.0379(15) Uani 1 1 d . . . . .
H40A H 0.102361 0.865757 0.223643 0.046 Uiso 1 1 calc R U . . .
N4 N -0.1290(3) 0.4978(4) -0.0861(3) 0.0433(13) Uani 1 1 d . . . . .
C46 C -0.0812(4) 0.4169(5) -0.0771(3) 0.0430(16) Uani 1 1 d . . . . .
H46A H -0.117839 0.361885 -0.070342 0.052 Uiso 1 1 calc R U . . .
C43 C 0.0190(4) 0.4091(5) -0.0772(3) 0.0384(14) Uani 1 1 d . . . . .
H43A H 0.048737 0.350540 -0.070634 0.046 Uiso 1 1 calc R U . . .
C35 C 0.0746(4) 0.4901(4) -0.0874(3) 0.0269(12) Uani 1 1 d . . . . .
C47 C 0.0271(4) 0.5744(5) -0.0976(3) 0.0423(16) Uani 1 1 d . . . . .
H47A H 0.062169 0.630336 -0.104820 0.051 Uiso 1 1 calc R U . . .
C55 C -0.0740(5) 0.5749(5) -0.0971(4) 0.0523(19) Uani 1 1 d . . . . .
H55A H -0.105222 0.632303 -0.104875 0.063 Uiso 1 1 calc R U . . .
C42 C 0.5833(4) -0.0469(4) -0.3287(3) 0.0292(12) Uani 1 1 d . . . . .
C44 C 0.1981(5) 0.7824(4) 0.1687(3) 0.0388(15) Uani 1 1 d . . . . .
H44A H 0.169718 0.790533 0.130837 0.047 Uiso 1 1 calc R U . . .
C45 C 0.5304(4) 0.1895(4) 0.0100(3) 0.0301(13) Uani 1 1 d . . . . .
N6 N 0.2119(4) 0.1737(4) 0.3061(3) 0.0507(15) Uani 1 1 d . . . . .
N8 N 0.3458(6) 0.0739(6) -0.3095(4) 0.075(2) Uani 1 1 d . U . . .
C50 C 0.9106(4) -0.2049(4) -0.6397(3) 0.0312(13) Uani 1 1 d . . . . .
C51 C 0.5932(4) 0.1023(4) -0.0095(3) 0.0355(14) Uani 1 1 d . . . . .
N2 N 0.4526(5) -0.1524(5) -0.2350(3) 0.0559(16) Uani 1 1 d . . . . .
C54 C 0.9087(5) -0.3683(4) -0.4451(3) 0.0363(14) Uani 1 1 d . . . . .
N3 N 0.8931(6) -0.5619(4) -0.4191(4) 0.071(2) Uani 1 1 d . . . . .
C57 C 0.9820(6) -0.4191(4) -0.4216(4) 0.056(2) Uani 1 1 d . . . . .
H57A H 1.038435 -0.389692 -0.413885 0.067 Uiso 1 1 calc R U . . .
C58 C 0.3192(5) 0.7176(5) 0.2266(3) 0.051(2) Uani 1 1 d . . . . .
H58A H 0.374123 0.678848 0.229464 0.061 Uiso 1 1 calc R U . . .
C59 C 0.5206(5) -0.1107(5) -0.3473(3) 0.0455(16) Uani 1 1 d . . . . .
H59A H 0.521006 -0.119693 -0.391673 0.055 Uiso 1 1 calc R U . . .
C60 C 0.4573(6) -0.1608(6) -0.2992(4) 0.0559(19) Uani 1 1 d . . . . .
H60A H 0.415222 -0.203277 -0.312549 0.067 Uiso 1 1 calc R U . . .
C61 C 0.3554(6) 0.2420(5) -0.1455(4) 0.0536(16) Uani 1 1 d D U . . .
C62 C 0.2353(5) 0.1979(5) 0.1882(3) 0.0448(16) Uani 1 1 d . . . . .
H62A H 0.223112 0.178139 0.148111 0.054 Uiso 1 1 calc R U . . .
N9 N 1.1346(6) -0.1646(6) -0.1446(3) 0.082(3) Uani 1 1 d . . . . .
C64 C 0.2901(4) 0.2776(4) 0.1903(3) 0.0358(14) Uani 1 1 d D . . . .
C65 C 0.3313(4) 0.3332(4) 0.1274(3) 0.0335(14) Uani 1 1 d D . . . .
C66 C 0.5761(5) -0.0346(5) -0.2615(3) 0.0436(16) Uani 1 1 d . . . . .
H66A H 0.615128 0.009498 -0.246785 0.052 Uiso 1 1 calc R U . . .
C67 C 0.8745(5) -0.2858(4) -0.6735(4) 0.0448(17) Uani 1 1 d . . . . .
N5 N 0.7206(6) -0.0478(5) -0.0473(5) 0.088(3) Uani 1 1 d . . . . .
C69 C 0.5990(6) 0.0680(5) -0.0706(4) 0.056(2) Uani 1 1 d . . . . .
H69A H 0.560601 0.094465 -0.100293 0.068 Uiso 1 1 calc R U . . .
C70 C 1.1249(6) -0.1674(6) -0.2583(4) 0.065(2) Uani 1 1 d . . . . .
H70A H 1.144686 -0.194709 -0.298494 0.077 Uiso 1 1 calc R U . . .
C71 C 0.3487(6) 0.1790(5) -0.2023(4) 0.0591(19) Uani 1 1 d D U . . .
C72 C 0.2775(5) 0.7683(5) 0.2794(3) 0.052(2) Uani 1 1 d . . . . .
H72A H 0.306863 0.764337 0.316921 0.063 Uiso 1 1 calc R U . . .
C73 C 0.5110(6) -0.0881(6) -0.2173(3) 0.056(2) Uani 1 1 d . . . . .
H73A H 0.507297 -0.079263 -0.172575 0.067 Uiso 1 1 calc R U . . .
C74 C 1.1601(7) -0.2027(7) -0.2027(4) 0.087(3) Uani 1 1 d . . . . .
H74A H 1.203051 -0.254580 -0.205920 0.104 Uiso 1 1 calc R U . . .
C75 C 0.3070(6) 0.3029(5) 0.2499(4) 0.0545(19) Uani 1 1 d . . . . .
H75A H 0.345673 0.354813 0.252833 0.065 Uiso 1 1 calc R U . . .
C76 C 0.6500(5) 0.0600(5) 0.0330(4) 0.0521(18) Uani 1 1 d . . . . .
H76A H 0.647595 0.081973 0.074905 0.063 Uiso 1 1 calc R U . . .
C77 C 0.1987(5) 0.1480(5) 0.2469(4) 0.0527(19) Uani 1 1 d . . . . .
H77A H 0.163081 0.093707 0.244953 0.063 Uiso 1 1 calc R U . . .
C78 C 0.9382(7) -0.3397(5) -0.7152(4) 0.065(2) Uani 1 1 d . . . . .
H78A H 1.005068 -0.325204 -0.725129 0.078 Uiso 1 1 calc R U . . .
C79 C 0.8267(6) -0.4157(5) -0.4561(5) 0.071(3) Uani 1 1 d . . . . .
H79A H 0.775747 -0.383612 -0.473007 0.085 Uiso 1 1 calc R U . . .
C80 C 0.6631(7) -0.0068(6) -0.0875(5) 0.082(3) Uani 1 1 d . . . . .
H80A H 0.666350 -0.029838 -0.129159 0.099 Uiso 1 1 calc R U . . .
C81 C 0.7106(7) -0.0155(5) 0.0131(5) 0.074(3) Uani 1 1 d . . . . .
H81A H 0.746249 -0.045388 0.043142 0.089 Uiso 1 1 calc R U . . .
C82 C 0.4161(7) 0.1978(7) -0.2608(5) 0.079(3) Uani 1 1 d . U . . .
H82A H 0.461654 0.245957 -0.264212 0.094 Uiso 1 1 calc R U . . .
C83 C 0.2650(6) 0.2490(6) 0.3073(4) 0.063(2) Uani 1 1 d . . . . .
H83A H 0.275554 0.267819 0.347947 0.075 Uiso 1 1 calc R U . . .
C84 C 1.0326(7) -0.0550(6) -0.1933(3) 0.075(3) Uani 1 1 d . . . . .
H84A H 0.987903 -0.004687 -0.187776 0.090 Uiso 1 1 calc R U . . .
C85 C 0.8222(7) -0.5113(5) -0.4416(6) 0.089(3) Uani 1 1 d . . . . .
H85A H 0.765973 -0.542433 -0.447938 0.107 Uiso 1 1 calc R U . . .
C86 C 1.0721(8) -0.0941(7) -0.1412(4) 0.083(3) Uani 1 1 d . U . . .
H86A H 1.052825 -0.068397 -0.100391 0.099 Uiso 1 1 calc R U . . .
C87 C 0.9709(7) -0.5160(5) -0.4095(4) 0.067(2) Uani 1 1 d . U . . .
H87A H 1.021449 -0.550254 -0.393696 0.081 Uiso 1 1 calc R U . . .
C88 C 0.2817(9) 0.1119(9) -0.1969(6) 0.105(4) Uani 1 1 d . . . . .
H88A H 0.236856 0.099843 -0.158162 0.126 Uiso 1 1 calc R U . . .
C91 C 0.4123(8) 0.1391(8) -0.3160(6) 0.091(3) Uani 1 1 d . . . . .
H91A H 0.456687 0.148213 -0.355291 0.109 Uiso 1 1 calc R U . . .
C92 C 0.9029(9) -0.4159(7) -0.7424(5) 0.083(3) Uani 1 1 d . U . . .
H92A H 0.946328 -0.450859 -0.771786 0.100 Uiso 1 1 calc R U . . .
N7 N 0.8080(8) -0.4404(7) -0.7276(6) 0.115(3) Uani 1 1 d . U . . .
C94 C 0.2824(8) 0.0617(7) -0.2513(5) 0.085(2) Uani 1 1 d . U . . .
H94A H 0.235347 0.014860 -0.248301 0.102 Uiso 1 1 calc R U . . .
C95 C 0.7786(7) -0.3082(7) -0.6614(6) 0.097(3) Uani 1 1 d . U . . .
H95A H 0.733506 -0.269869 -0.635710 0.116 Uiso 1 1 calc R U . . .
C98 C 0.7455(8) -0.3866(8) -0.6862(7) 0.106(3) Uani 1 1 d . U . . .
H98A H 0.679327 -0.403144 -0.674493 0.127 Uiso 1 1 calc R U . . .
O1W O 0.7135(3) 0.0191(3) -0.5904(2) 0.0441(11) Uani 1 1 d . . . . .
H1A H 0.661017 0.031582 -0.562263 0.066 Uiso 1 1 d DR U . . .
H1B H 0.714635 -0.013777 -0.622256 0.066 Uiso 1 1 d DR U . . .
O2W O 0.6623(3) -0.1705(3) -0.5197(3) 0.0547(13) Uani 1 1 d . . . . .
H2A H 0.612080 -0.146027 -0.530075 0.082 Uiso 1 1 d DR U . . .
H2B H 0.648290 -0.213449 -0.492546 0.082 Uiso 1 1 d R U . . .
O3W O 0.8316(3) 0.2561(3) -0.4255(2) 0.0414(11) Uani 1 1 d . U . . .
H3A H 0.867687 0.262157 -0.466728 0.062 Uiso 1 1 d DR U . . .
H3B H 0.782990 0.242604 -0.450769 0.062 Uiso 1 1 d DR U . . .
O4W O 0.3804(3) 0.6861(3) -0.16530(19) 0.0376(10) Uani 1 1 d . U . . .
H4A H 0.351538 0.662806 -0.192361 0.056 Uiso 1 1 d DR U . . .
H4B H 0.400558 0.738797 -0.180971 0.056 Uiso 1 1 d R U . . .
O5W O 0.2229(3) 0.7503(3) -0.0465(2) 0.0392(10) Uani 1 1 d . . . . .
H5A H 0.202992 0.772667 -0.078647 0.059 Uiso 1 1 d R U . . .
H5B H 0.210678 0.782468 -0.014966 0.059 Uiso 1 1 d R U . . .
O6W O 1.2855(3) -0.2504(3) -0.4368(3) 0.0499(13) Uani 1 1 d . . . . .
H6E H 1.285827 -0.300607 -0.455552 0.075 Uiso 1 1 d DR U . . .
H6F H 1.316031 -0.221266 -0.469755 0.075 Uiso 1 1 d DR U . . .
O7W O 0.4676(4) -0.1148(5) -0.5097(4) 0.098(2) Uani 1 1 d . . . . .
H7E H 0.454709 -0.166475 -0.518579 0.148 Uiso 1 1 d DR U . . .
H7F H 0.443841 -0.069370 -0.526286 0.148 Uiso 1 1 d R U . . .
O8W O 1.3088(8) 0.6000(7) -0.2677(5) 0.170(4) Uani 1 1 d . U . . .
H8E H 1.272526 0.593143 -0.296378 0.255 Uiso 1 1 d DR U . . .
H8F H 1.293249 0.556358 -0.240047 0.255 Uiso 1 1 d DR U . . .
O9W O 0.4603(9) 0.4520(10) -0.2395(5) 0.234(6) Uani 1 1 d . U . . .
H9E H 0.500338 0.410659 -0.230306 0.351 Uiso 1 1 d DR U . . .
H9F H 0.405491 0.426043 -0.233797 0.351 Uiso 1 1 d DR U . . .
O10W O 0.1261(10) 1.1898(10) 0.0071(7) 0.232(6) Uani 1 1 d D U . . .
H10E H 0.180642 1.221835 0.009208 0.347 Uiso 1 1 d DR U . . .
H10F H 0.136870 1.172635 -0.033982 0.347 Uiso 1 1 d DR U . . .
O11W O 0.6047(15) 0.3141(15) -0.4400(9) 0.167(8) Uani 0.5 1 d . U P . .
O12W O 0.0640(15) 0.8751(15) 0.0437(9) 0.142(7) Uani 0.5 1 d . U P . .
O13W O 0.5930(16) -0.3601(14) -0.5038(12) 0.158(7) Uani 0.5 1 d . U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O6 2.318(3) . ?
Tb1 O11 2.338(4) 2_754 ?
Tb1 O13 2.378(4) . ?
Tb1 O3W 2.385(4) . ?
Tb1 O10 2.401(3) . ?
Tb1 O12 2.402(3) . ?
Tb1 O7 2.452(3) 2_754 ?
Tb1 N1 2.622(4) 2_665 ?
Tb1 Cr2 3.2979(7) . ?
Tb1 Cr2 3.3374(8) 2_754 ?
Tb1 Tb3 3.9979(4) . ?
Tb2 O1 2.331(3) 2_665 ?
Tb2 O15 2.356(4) . ?
Tb2 O4W 2.360(4) . ?
Tb2 O16 2.372(4) 2_665 ?
Tb2 O4 2.395(3) 2_665 ?
Tb2 O2 2.415(3) . ?
Tb2 O14 2.429(3) . ?
Tb2 O5W 2.445(4) . ?
Tb2 Cr1 3.3068(7) 2_665 ?
Tb2 Cr1 3.3286(7) . ?
Tb2 Tb4 3.9561(4) . ?
Tb3 O6 2.319(3) 2_754 ?
Tb3 O17 2.352(4) . ?
Tb3 O19 2.367(4) . ?
Tb3 O1W 2.389(4) . ?
Tb3 O18 2.390(4) . ?
Tb3 O10 2.430(3) . ?
Tb3 O7 2.440(3) 2_754 ?
Tb3 O2W 2.443(4) . ?
Tb3 Cr2 3.3047(8) . ?
Tb3 Cr2 3.3389(8) 2_754 ?
Tb4 O1 2.308(3) . ?
Tb4 O20 2.366(3) . ?
Tb4 O23 2.372(4) . ?
Tb4 O21 2.397(4) . ?
Tb4 O2 2.422(3) . ?
Tb4 O4 2.422(3) 2_665 ?
Tb4 O22 2.430(4) . ?
Tb4 O24 2.528(5) . ?
Tb4 C61 2.860(8) . ?
Tb4 Cr1 3.2897(8) 2_665 ?
Tb4 Cr1 3.3145(8) . ?
Cr1 O1 1.950(3) . ?
Cr1 O1 1.951(3) 2_665 ?
Cr1 O4 1.959(3) . ?
Cr1 O2 1.978(3) . ?
Cr1 O3 1.998(3) 2_665 ?
Cr1 O5 2.000(4) 2_665 ?
Cr1 Cr1 2.9194(14) 2_665 ?
Cr2 O6 1.952(3) 2_754 ?
Cr2 O6 1.959(3) . ?
Cr2 O10 1.967(3) . ?
Cr2 O9 1.987(3) . ?
Cr2 O7 1.991(3) . ?
Cr2 O8 2.019(4) . ?
Cr2 Cr2 2.9288(14) 2_754 ?
O2 H2C 0.9800 . ?
O3 C32 1.258(6) . ?
O4 H4C 0.8200 . ?
O5 C65 1.253(7) . ?
O7 H7A 0.8200 . ?
O8 C34 1.269(7) . ?
O9 C38 1.268(6) . ?
O11 C50 1.259(7) . ?
O12 C38 1.243(6) . ?
O13 C31 1.251(7) . ?
O14 C32 1.250(6) . ?
O15 C37 1.248(7) . ?
O16 C45 1.247(7) . ?
O17 C34 1.247(7) . ?
O18 C31 1.270(7) . ?
O19 C50 1.252(7) . ?
O20 C37 1.249(7) . ?
O21 C45 1.242(7) . ?
O22 C61 1.196(9) . ?
O23 C65 1.278(8) . ?
N1 C40 1.317(7) . ?
N1 C72 1.337(7) . ?
O24 C61 1.286(9) . ?
C31 C42 1.504(8) . ?
C32 C33 1.503(7) . ?
C33 C58 1.372(8) . ?
C33 C44 1.377(7) . ?
C34 C54 1.509(7) . ?
C36 C84 1.369(9) . ?
C36 C70 1.374(9) . ?
C36 C38 1.513(7) . ?
C37 C35 1.525(7) . ?
C40 C44 1.382(8) . ?
C40 H40A 0.9300 . ?
N4 C46 1.328(8) . ?
N4 C55 1.331(9) . ?
C46 C43 1.375(8) . ?
C46 H46A 0.9300 . ?
C43 C35 1.382(8) . ?
C43 H43A 0.9300 . ?
C35 C47 1.371(8) . ?
C47 C55 1.383(8) . ?
C47 H47A 0.9300 . ?
C55 H55A 0.9300 . ?
C42 C59 1.379(9) . ?
C42 C66 1.392(8) . ?
C44 H44A 0.9300 . ?
C45 C51 1.523(8) . ?
N6 C83 1.313(10) . ?
N6 C77 1.336(10) . ?
N8 C91 1.301(13) . ?
N8 C94 1.359(13) . ?
C50 C67 1.515(8) . ?
C51 C69 1.367(10) . ?
C51 C76 1.373(9) . ?
N2 C60 1.325(9) . ?
N2 C73 1.337(9) . ?
C54 C57 1.361(9) . ?
C54 C79 1.385(10) . ?
N3 C87 1.314(11) . ?
N3 C85 1.325(11) . ?
C57 C87 1.391(10) . ?
C57 H57A 0.9300 . ?
C58 C72 1.375(8) . ?
C58 H58A 0.9300 . ?
C59 C60 1.375(9) . ?
C59 H59A 0.9300 . ?
C60 H60A 0.9300 . ?
C61 C71 1.533(10) . ?
C62 C64 1.382(9) . ?
C62 C77 1.387(9) . ?
C62 H62A 0.9300 . ?
N9 C86 1.299(11) . ?
N9 C74 1.330(11) . ?
C64 C75 1.358(10) . ?
C64 C65 1.506(7) . ?
C66 C73 1.369(9) . ?
C66 H66A 0.9300 . ?
C67 C95 1.338(12) . ?
C67 C78 1.369(10) . ?
N5 C81 1.336(12) . ?
N5 C80 1.338(12) . ?
C69 C80 1.384(10) . ?
C69 H69A 0.9300 . ?
C70 C74 1.382(10) . ?
C70 H70A 0.9300 . ?
C71 C88 1.326(13) . ?
C71 C82 1.402(12) . ?
C72 H72A 0.9300 . ?
C73 H73A 0.9300 . ?
C74 H74A 0.9300 . ?
C75 C83 1.412(9) . ?
C75 H75A 0.9300 . ?
C76 C81 1.378(10) . ?
C76 H76A 0.9300 . ?
C77 H77A 0.9300 . ?
C78 C92 1.383(12) . ?
C78 H78A 0.9300 . ?
C79 C85 1.373(10) . ?
C79 H79A 0.9300 . ?
C80 H80A 0.9300 . ?
C81 H81A 0.9300 . ?
C82 C91 1.459(12) . ?
C82 H82A 0.9300 . ?
C83 H83A 0.9300 . ?
C84 C86 1.366(10) . ?
C84 H84A 0.9300 . ?
C85 H85A 0.9300 . ?
C86 H86A 0.9300 . ?
C87 H87A 0.9300 . ?
C88 C94 1.363(13) . ?
C88 H88A 0.9300 . ?
C91 H91A 0.9300 . ?
C92 N7 1.334(14) . ?
C92 H92A 0.9300 . ?
N7 C98 1.356(14) . ?
C94 H94A 0.9300 . ?
C95 C98 1.371(13) . ?
C95 H95A 0.9300 . ?
C98 H98A 0.9300 . ?
O1W H1A 0.8643 . ?
O1W H1B 0.8259 . ?
O2W H2A 0.8185 . ?
O2W H2B 0.8064 . ?
O3W H3A 0.9061 . ?
O3W H3B 0.9433 . ?
O4W H4A 0.8257 . ?
O4W H4B 0.8314 . ?
O5W H5A 0.8038 . ?
O5W H5B 0.8086 . ?
O6W H6E 0.8315 . ?
O6W H6F 0.8279 . ?
O7W H7E 0.7980 . ?
O7W H7F 0.8007 . ?
O8W H8E 0.8467 . ?
O8W H8F 0.8229 . ?
O9W H9E 0.8297 . ?
O9W H9F 0.8328 . ?
O10W H10E 0.8938 . ?
O10W H10F 0.8825 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Tb1 O11 78.80(12) . 2_754 ?
O6 Tb1 O13 140.47(12) . . ?
O11 Tb1 O13 140.66(13) 2_754 . ?
O6 Tb1 O3W 110.02(13) . . ?
O11 Tb1 O3W 74.51(15) 2_754 . ?
O13 Tb1 O3W 88.81(15) . . ?
O6 Tb1 O10 70.45(11) . . ?
O11 Tb1 O10 140.68(12) 2_754 . ?
O13 Tb1 O10 72.68(12) . . ?
O3W Tb1 O10 138.81(13) . . ?
O6 Tb1 O12 81.94(11) . . ?
O11 Tb1 O12 76.10(15) 2_754 . ?
O13 Tb1 O12 102.49(13) . . ?
O3W Tb1 O12 145.11(14) . . ?
O10 Tb1 O12 75.86(12) . . ?
O6 Tb1 O7 69.82(11) . 2_754 ?
O11 Tb1 O7 122.94(13) 2_754 2_754 ?
O13 Tb1 O7 83.80(12) . 2_754 ?
O3W Tb1 O7 73.41(12) . 2_754 ?
O10 Tb1 O7 68.34(11) . 2_754 ?
O12 Tb1 O7 139.95(11) . 2_754 ?
O6 Tb1 N1 147.90(13) . 2_665 ?
O11 Tb1 N1 72.84(15) 2_754 2_665 ?
O13 Tb1 N1 68.70(14) . 2_665 ?
O3W Tb1 N1 76.72(15) . 2_665 ?
O10 Tb1 N1 125.77(14) . 2_665 ?
O12 Tb1 N1 76.98(13) . 2_665 ?
O7 Tb1 N1 139.46(12) 2_754 2_665 ?
O6 Tb1 Cr2 35.72(8) . . ?
O11 Tb1 Cr2 106.92(10) 2_754 . ?
O13 Tb1 Cr2 108.92(9) . . ?
O3W Tb1 Cr2 138.70(11) . . ?
O10 Tb1 Cr2 36.24(8) . . ?
O12 Tb1 Cr2 68.59(8) . . ?
O7 Tb1 Cr2 71.95(7) 2_754 . ?
N1 Tb1 Cr2 144.20(10) 2_665 . ?
O6 Tb1 Cr2 34.81(7) . 2_754 ?
O11 Tb1 Cr2 96.30(10) 2_754 2_754 ?
O13 Tb1 Cr2 118.32(10) . 2_754 ?
O3W Tb1 Cr2 86.32(11) . 2_754 ?
O10 Tb1 Cr2 71.90(8) . 2_754 ?
O12 Tb1 Cr2 115.35(8) . 2_754 ?
O7 Tb1 Cr2 36.33(8) 2_754 2_754 ?
N1 Tb1 Cr2 161.73(11) 2_665 2_754 ?
Cr2 Tb1 Cr2 52.38(2) . 2_754 ?
O6 Tb1 Tb3 72.42(8) . . ?
O11 Tb1 Tb3 149.10(10) 2_754 . ?
O13 Tb1 Tb3 69.19(9) . . ?
O3W Tb1 Tb3 104.86(10) . . ?
O10 Tb1 Tb3 34.37(8) . . ?
O12 Tb1 Tb3 110.02(9) . . ?
O7 Tb1 Tb3 35.10(7) 2_754 . ?
N1 Tb1 Tb3 137.81(11) 2_665 . ?
Cr2 Tb1 Tb3 52.812(14) . . ?
Cr2 Tb1 Tb3 53.231(14) 2_754 . ?
O1 Tb2 O15 139.82(12) 2_665 . ?
O1 Tb2 O4W 119.69(13) 2_665 . ?
O15 Tb2 O4W 76.10(14) . . ?
O1 Tb2 O16 74.82(12) 2_665 2_665 ?
O15 Tb2 O16 143.75(13) . 2_665 ?
O4W Tb2 O16 75.17(14) . 2_665 ?
O1 Tb2 O4 69.98(11) 2_665 2_665 ?
O15 Tb2 O4 76.58(12) . 2_665 ?
O4W Tb2 O4 142.43(13) . 2_665 ?
O16 Tb2 O4 138.50(12) 2_665 2_665 ?
O1 Tb2 O2 69.76(11) 2_665 . ?
O15 Tb2 O2 77.95(13) . . ?
O4W Tb2 O2 80.53(13) . . ?
O16 Tb2 O2 118.07(12) 2_665 . ?
O4 Tb2 O2 68.89(11) 2_665 . ?
O1 Tb2 O14 80.45(11) 2_665 . ?
O15 Tb2 O14 111.45(13) . . ?
O4W Tb2 O14 140.58(13) . . ?
O16 Tb2 O14 78.97(13) 2_665 . ?
O4 Tb2 O14 74.21(11) 2_665 . ?
O2 Tb2 O14 138.51(11) . . ?
O1 Tb2 O5W 141.53(12) 2_665 . ?
O15 Tb2 O5W 72.96(14) . . ?
O4W Tb2 O5W 81.45(14) . . ?
O16 Tb2 O5W 81.31(14) 2_665 . ?
O4 Tb2 O5W 114.16(13) 2_665 . ?
O2 Tb2 O5W 148.68(12) . . ?
O14 Tb2 O5W 65.50(12) . . ?
O1 Tb2 Cr1 35.41(8) 2_665 2_665 ?
O15 Tb2 Cr1 111.90(9) . 2_665 ?
O4W Tb2 Cr1 148.17(10) . 2_665 ?
O16 Tb2 Cr1 104.17(9) 2_665 2_665 ?
O4 Tb2 Cr1 35.88(8) 2_665 2_665 ?
O2 Tb2 Cr1 71.74(8) . 2_665 ?
O14 Tb2 Cr1 67.28(8) . 2_665 ?
O5W Tb2 Cr1 130.29(9) . 2_665 ?
O1 Tb2 Cr1 35.03(8) 2_665 . ?
O15 Tb2 Cr1 113.22(10) . . ?
O4W Tb2 Cr1 96.03(10) . . ?
O16 Tb2 Cr1 91.40(9) 2_665 . ?
O4 Tb2 Cr1 71.93(7) 2_665 . ?
O2 Tb2 Cr1 36.05(8) . . ?
O14 Tb2 Cr1 113.98(8) . . ?
O5W Tb2 Cr1 172.68(11) . . ?
Cr1 Tb2 Cr1 52.20(2) 2_665 . ?
O1 Tb2 Tb4 72.59(8) 2_665 . ?
O15 Tb2 Tb4 67.24(9) . . ?
O4W Tb2 Tb4 109.39(10) . . ?
O16 Tb2 Tb4 144.39(9) 2_665 . ?
O4 Tb2 Tb4 35.02(8) 2_665 . ?
O2 Tb2 Tb4 35.20(8) . . ?
O14 Tb2 Tb4 109.00(8) . . ?
O5W Tb2 Tb4 134.03(11) . . ?
Cr1 Tb2 Tb4 52.952(14) 2_665 . ?
Cr1 Tb2 Tb4 53.286(14) . . ?
O6 Tb3 O17 82.46(12) 2_754 . ?
O6 Tb3 O19 76.57(12) 2_754 . ?
O17 Tb3 O19 77.70(15) . . ?
O6 Tb3 O1W 115.67(14) 2_754 . ?
O17 Tb3 O1W 143.45(14) . . ?
O19 Tb3 O1W 76.48(14) . . ?
O6 Tb3 O18 139.09(12) 2_754 . ?
O17 Tb3 O18 106.40(14) . . ?
O19 Tb3 O18 144.06(14) . . ?
O1W Tb3 O18 81.07(14) . . ?
O6 Tb3 O10 70.10(11) 2_754 . ?
O17 Tb3 O10 72.95(13) . . ?
O19 Tb3 O10 137.75(12) . . ?
O1W Tb3 O10 141.73(12) . . ?
O18 Tb3 O10 74.58(12) . . ?
O6 Tb3 O7 69.90(10) 2_754 2_754 ?
O17 Tb3 O7 137.87(12) . 2_754 ?
O19 Tb3 O7 123.09(13) . 2_754 ?
O1W Tb3 O7 78.47(13) . 2_754 ?
O18 Tb3 O7 78.31(12) . 2_754 ?
O10 Tb3 O7 68.09(11) . 2_754 ?
O6 Tb3 O2W 145.88(13) 2_754 . ?
O17 Tb3 O2W 71.66(15) . . ?
O19 Tb3 O2W 76.48(16) . . ?
O1W Tb3 O2W 77.44(16) . . ?
O18 Tb3 O2W 71.45(15) . . ?
O10 Tb3 O2W 120.30(15) . . ?
O7 Tb3 O2W 143.70(13) 2_754 . ?
O6 Tb3 Cr2 35.42(7) 2_754 . ?
O17 Tb3 Cr2 67.23(10) . . ?
O19 Tb3 Cr2 104.00(10) . . ?
O1W Tb3 Cr2 144.73(12) . . ?
O18 Tb3 Cr2 110.49(9) . . ?
O10 Tb3 Cr2 36.21(8) . . ?
O7 Tb3 Cr2 71.95(7) 2_754 . ?
O2W Tb3 Cr2 137.57(12) . . ?
O6 Tb3 Cr2 34.98(7) 2_754 2_754 ?
O17 Tb3 Cr2 115.37(10) . 2_754 ?
O19 Tb3 Cr2 95.23(11) . 2_754 ?
O1W Tb3 Cr2 92.42(12) . 2_754 ?
O18 Tb3 Cr2 113.55(10) . 2_754 ?
O10 Tb3 Cr2 71.57(8) . 2_754 ?
O7 Tb3 Cr2 36.27(8) 2_754 2_754 ?
O2W Tb3 Cr2 168.09(13) . 2_754 ?
Cr2 Tb3 Cr2 52.31(2) . 2_754 ?
O6 Tb3 Tb1 72.25(8) 2_754 . ?
O17 Tb3 Tb1 106.77(10) . . ?
O19 Tb3 Tb1 147.46(10) . . ?
O1W Tb3 Tb1 108.95(10) . . ?
O18 Tb3 Tb1 66.93(10) . . ?
O10 Tb3 Tb1 33.91(7) . . ?
O7 Tb3 Tb1 35.30(7) 2_754 . ?
O2W Tb3 Tb1 135.95(12) . . ?
Cr2 Tb3 Tb1 52.657(13) . . ?
Cr2 Tb3 Tb1 53.197(13) 2_754 . ?
O1 Tb4 O20 141.61(12) . . ?
O1 Tb4 O23 84.05(13) . . ?
O20 Tb4 O23 99.29(14) . . ?
O1 Tb4 O21 76.58(12) . . ?
O20 Tb4 O21 141.77(14) . . ?
O23 Tb4 O21 79.52(15) . . ?
O1 Tb4 O2 70.11(11) . . ?
O20 Tb4 O2 83.89(12) . . ?
O23 Tb4 O2 139.09(13) . . ?
O21 Tb4 O2 121.93(13) . . ?
O1 Tb4 O4 70.41(10) . 2_665 ?
O20 Tb4 O4 73.99(12) . 2_665 ?
O23 Tb4 O4 73.43(13) . 2_665 ?
O21 Tb4 O4 138.89(12) . 2_665 ?
O2 Tb4 O4 68.33(11) . 2_665 ?
O1 Tb4 O22 115.42(14) . . ?
O20 Tb4 O22 82.98(15) . . ?
O23 Tb4 O22 145.38(16) . . ?
O21 Tb4 O22 77.96(15) . . ?
O2 Tb4 O22 75.51(14) . . ?
O4 Tb4 O22 138.61(13) 2_665 . ?
O1 Tb4 O24 147.01(14) . . ?
O20 Tb4 O24 71.03(15) . . ?
O23 Tb4 O24 96.63(16) . . ?
O21 Tb4 O24 71.18(15) . . ?
O2 Tb4 O24 122.37(14) . . ?
O4 Tb4 O24 141.44(14) 2_665 . ?
O22 Tb4 O24 51.13(16) . . ?
O1 Tb4 C61 133.60(17) . . ?
O20 Tb4 C61 76.32(18) . . ?
O23 Tb4 C61 122.31(19) . . ?
O21 Tb4 C61 72.64(18) . . ?
O2 Tb4 C61 98.21(17) . . ?
O4 Tb4 C61 148.44(16) 2_665 . ?
O22 Tb4 C61 24.44(19) . . ?
O24 Tb4 C61 26.70(19) . . ?
O1 Tb4 Cr1 35.62(7) . 2_665 ?
O20 Tb4 Cr1 110.22(10) . 2_665 ?
O23 Tb4 Cr1 68.67(11) . 2_665 ?
O21 Tb4 Cr1 104.86(10) . 2_665 ?
O2 Tb4 Cr1 72.00(8) . 2_665 ?
O4 Tb4 Cr1 36.25(7) 2_665 2_665 ?
O22 Tb4 Cr1 143.02(12) . 2_665 ?
O24 Tb4 Cr1 165.30(12) . 2_665 ?
C61 Tb4 Cr1 167.00(16) . 2_665 ?
O1 Tb4 Cr1 35.16(8) . . ?
O20 Tb4 Cr1 118.66(10) . . ?
O23 Tb4 Cr1 117.11(11) . . ?
O21 Tb4 Cr1 94.56(11) . . ?
O2 Tb4 Cr1 36.30(7) . . ?
O4 Tb4 Cr1 71.92(7) 2_665 . ?
O22 Tb4 Cr1 90.67(12) . . ?
O24 Tb4 Cr1 140.71(12) . . ?
C61 Tb4 Cr1 114.62(16) . . ?
Cr1 Tb4 Cr1 52.47(2) 2_665 . ?
O1 Tb4 Tb2 73.09(7) . . ?
O20 Tb4 Tb2 69.51(10) . . ?
O23 Tb4 Tb2 107.97(10) . . ?
O21 Tb4 Tb2 147.64(10) . . ?
O2 Tb4 Tb2 35.08(7) . . ?
O4 Tb4 Tb2 34.56(7) 2_665 . ?
O22 Tb4 Tb2 105.15(11) . . ?
O24 Tb4 Tb2 136.08(12) . . ?
C61 Tb4 Tb2 122.55(15) . . ?
Cr1 Tb4 Tb2 53.348(13) 2_665 . ?
Cr1 Tb4 Tb2 53.614(13) . . ?
O1 Cr1 O1 83.10(14) . 2_665 ?
O1 Cr1 O4 87.79(13) . . ?
O1 Cr1 O4 88.54(13) 2_665 . ?
O1 Cr1 O2 87.59(13) . . ?
O1 Cr1 O2 87.43(13) 2_665 . ?
O4 Cr1 O2 174.20(14) . . ?
O1 Cr1 O3 94.17(14) . 2_665 ?
O1 Cr1 O3 176.31(15) 2_665 2_665 ?
O4 Cr1 O3 93.86(14) . 2_665 ?
O2 Cr1 O3 89.98(14) . 2_665 ?
O1 Cr1 O5 177.23(14) . 2_665 ?
O1 Cr1 O5 94.29(14) 2_665 2_665 ?
O4 Cr1 O5 93.07(15) . 2_665 ?
O2 Cr1 O5 91.39(15) . 2_665 ?
O3 Cr1 O5 88.40(15) 2_665 2_665 ?
O1 Cr1 Cr1 41.56(9) . 2_665 ?
O1 Cr1 Cr1 41.55(9) 2_665 2_665 ?
O4 Cr1 Cr1 87.55(10) . 2_665 ?
O2 Cr1 Cr1 86.67(10) . 2_665 ?
O3 Cr1 Cr1 135.68(11) 2_665 2_665 ?
O5 Cr1 Cr1 135.83(12) 2_665 2_665 ?
O1 Cr1 Tb4 94.20(9) . 2_665 ?
O1 Cr1 Tb4 43.56(9) 2_665 2_665 ?
O4 Cr1 Tb4 46.99(10) . 2_665 ?
O2 Cr1 Tb4 129.96(10) . 2_665 ?
O3 Cr1 Tb4 139.46(10) 2_665 2_665 ?
O5 Cr1 Tb4 84.49(12) 2_665 2_665 ?
Cr1 Cr1 Tb4 64.20(3) 2_665 2_665 ?
O1 Cr1 Tb2 43.83(9) . 2_665 ?
O1 Cr1 Tb2 94.12(9) 2_665 2_665 ?
O4 Cr1 Tb2 45.76(9) . 2_665 ?
O2 Cr1 Tb2 130.45(10) . 2_665 ?
O3 Cr1 Tb2 85.57(10) 2_665 2_665 ?
O5 Cr1 Tb2 137.62(11) 2_665 2_665 ?
Cr1 Cr1 Tb2 64.28(3) 2_665 2_665 ?
Tb4 Cr1 Tb2 73.699(17) 2_665 2_665 ?
O1 Cr1 Tb4 42.96(9) . . ?
O1 Cr1 Tb4 93.44(9) 2_665 . ?
O4 Cr1 Tb4 129.74(10) . . ?
O2 Cr1 Tb4 46.47(10) . . ?
O3 Cr1 Tb4 82.87(11) 2_665 . ?
O5 Cr1 Tb4 136.64(12) 2_665 . ?
Cr1 Cr1 Tb4 63.33(3) 2_665 . ?
Tb4 Cr1 Tb4 127.53(2) 2_665 . ?
Tb2 Cr1 Tb4 84.050(18) 2_665 . ?
O1 Cr1 Tb2 93.46(9) . . ?
O1 Cr1 Tb2 43.30(9) 2_665 . ?
O4 Cr1 Tb2 130.96(10) . . ?
O2 Cr1 Tb2 45.93(9) . . ?
O3 Cr1 Tb2 134.76(10) 2_665 . ?
O5 Cr1 Tb2 83.99(10) 2_665 . ?
Cr1 Cr1 Tb2 63.51(2) 2_665 . ?
Tb4 Cr1 Tb2 84.096(18) 2_665 . ?
Tb2 Cr1 Tb2 127.80(2) 2_665 . ?
Tb4 Cr1 Tb2 73.100(16) . . ?
O6 Cr2 O6 82.99(14) 2_754 . ?
O6 Cr2 O10 88.28(13) 2_754 . ?
O6 Cr2 O10 87.83(13) . . ?
O6 Cr2 O9 175.66(15) 2_754 . ?
O6 Cr2 O9 93.27(14) . . ?
O10 Cr2 O9 93.79(14) . . ?
O6 Cr2 O7 87.73(13) 2_754 . ?
O6 Cr2 O7 87.38(13) . . ?
O10 Cr2 O7 174.10(14) . . ?
O9 Cr2 O7 89.91(14) . . ?
O6 Cr2 O8 96.01(14) 2_754 . ?
O6 Cr2 O8 178.98(14) . . ?
O10 Cr2 O8 92.37(14) . . ?
O9 Cr2 O8 87.72(15) . . ?
O7 Cr2 O8 92.36(14) . . ?
O6 Cr2 Cr2 41.59(9) 2_754 2_754 ?
O6 Cr2 Cr2 41.40(9) . 2_754 ?
O10 Cr2 Cr2 87.40(10) . 2_754 ?
O9 Cr2 Cr2 134.63(12) . 2_754 ?
O7 Cr2 Cr2 86.73(10) . 2_754 ?
O8 Cr2 Cr2 137.60(12) . 2_754 ?
O6 Cr2 Tb1 94.57(9) 2_754 . ?
O6 Cr2 Tb1 43.70(9) . . ?
O10 Cr2 Tb1 46.19(10) . . ?
O9 Cr2 Tb1 84.16(10) . . ?
O7 Cr2 Tb1 129.90(10) . . ?
O8 Cr2 Tb1 136.75(11) . . ?
Cr2 Cr2 Tb1 64.50(3) 2_754 . ?
O6 Cr2 Tb3 43.54(9) 2_754 . ?
O6 Cr2 Tb3 94.43(9) . . ?
O10 Cr2 Tb3 46.87(10) . . ?
O9 Cr2 Tb3 139.41(11) . . ?
O7 Cr2 Tb3 130.19(10) . . ?
O8 Cr2 Tb3 84.98(11) . . ?
Cr2 Cr2 Tb3 64.44(3) 2_754 . ?
Tb1 Cr2 Tb3 74.530(16) . . ?
O6 Cr2 Tb1 42.69(9) 2_754 2_754 ?
O6 Cr2 Tb1 93.22(9) . 2_754 ?
O10 Cr2 Tb1 130.10(10) . 2_754 ?
O9 Cr2 Tb1 135.81(11) . 2_754 ?
O7 Cr2 Tb1 46.85(9) . 2_754 ?
O8 Cr2 Tb1 85.89(11) . 2_754 ?
Cr2 Cr2 Tb1 63.11(3) 2_754 2_754 ?
Tb1 Cr2 Tb1 127.62(2) . 2_754 ?
Tb3 Cr2 Tb1 83.394(18) . 2_754 ?
O6 Cr2 Tb3 93.52(9) 2_754 2_754 ?
O6 Cr2 Tb3 42.75(9) . 2_754 ?
O10 Cr2 Tb3 129.56(10) . 2_754 ?
O9 Cr2 Tb3 82.22(11) . 2_754 ?
O7 Cr2 Tb3 46.47(9) . 2_754 ?
O8 Cr2 Tb3 137.25(11) . 2_754 ?
Cr2 Cr2 Tb3 63.24(3) 2_754 2_754 ?
Tb1 Cr2 Tb3 83.477(18) . 2_754 ?
Tb3 Cr2 Tb3 127.69(2) . 2_754 ?
Tb1 Cr2 Tb3 73.571(16) 2_754 2_754 ?
Cr1 O1 Cr1 96.90(14) . 2_665 ?
Cr1 O1 Tb4 101.88(13) . . ?
Cr1 O1 Tb4 100.81(12) 2_665 . ?
Cr1 O1 Tb2 100.76(13) . 2_665 ?
Cr1 O1 Tb2 101.68(13) 2_665 2_665 ?
Tb4 O1 Tb2 145.68(14) . 2_665 ?
Cr1 O2 Tb2 98.02(13) . . ?
Cr1 O2 Tb4 97.22(13) . . ?
Tb2 O2 Tb4 109.72(12) . . ?
Cr1 O2 H2C 116.3 . . ?
Tb2 O2 H2C 116.3 . . ?
Tb4 O2 H2C 116.3 . . ?
C32 O3 Cr1 127.2(3) . 2_665 ?
Cr1 O4 Tb2 98.36(13) . 2_665 ?
Cr1 O4 Tb4 96.76(12) . 2_665 ?
Tb2 O4 Tb4 110.42(12) 2_665 2_665 ?
Cr1 O4 H4C 109.5 . . ?
Tb2 O4 H4C 55.3 2_665 . ?
Tb4 O4 H4C 55.6 2_665 . ?
C65 O5 Cr1 126.9(4) . 2_665 ?
Cr2 O6 Cr2 97.01(14) 2_754 . ?
Cr2 O6 Tb1 102.50(13) 2_754 . ?
Cr2 O6 Tb1 100.58(13) . . ?
Cr2 O6 Tb3 101.04(13) 2_754 2_754 ?
Cr2 O6 Tb3 102.28(12) . 2_754 ?
Tb1 O6 Tb3 144.67(15) . 2_754 ?
Cr2 O7 Tb3 97.26(12) . 2_754 ?
Cr2 O7 Tb1 96.82(13) . 2_754 ?
Tb3 O7 Tb1 109.60(12) 2_754 2_754 ?
Cr2 O7 H7A 109.5 . . ?
Tb3 O7 H7A 54.8 2_754 . ?
Tb1 O7 H7A 55.5 2_754 . ?
C34 O8 Cr2 125.6(3) . . ?
C38 O9 Cr2 128.5(3) . . ?
Cr2 O10 Tb1 97.57(13) . . ?
Cr2 O10 Tb3 96.91(13) . . ?
Tb1 O10 Tb3 111.71(12) . . ?
C50 O11 Tb1 137.4(4) . 2_754 ?
C38 O12 Tb1 131.2(3) . . ?
C31 O13 Tb1 133.7(3) . . ?
C32 O14 Tb2 132.9(3) . . ?
C37 O15 Tb2 136.6(3) . . ?
C45 O16 Tb2 121.6(3) . 2_665 ?
C34 O17 Tb3 135.9(4) . . ?
C31 O18 Tb3 132.6(3) . . ?
C50 O19 Tb3 135.0(4) . . ?
C37 O20 Tb4 134.5(4) . . ?
C45 O21 Tb4 134.7(4) . . ?
C61 O22 Tb4 98.4(5) . . ?
C65 O23 Tb4 130.9(4) . . ?
C40 N1 C72 116.4(5) . . ?
C40 N1 Tb1 125.2(3) . 2_665 ?
C72 N1 Tb1 118.2(4) . 2_665 ?
C61 O24 Tb4 91.2(4) . . ?
O13 C31 O18 124.7(5) . . ?
O13 C31 C42 118.4(5) . . ?
O18 C31 C42 116.8(5) . . ?
O14 C32 O3 126.3(5) . . ?
O14 C32 C33 118.6(4) . . ?
O3 C32 C33 115.0(4) . . ?
C58 C33 C44 117.0(5) . . ?
C58 C33 C32 120.4(5) . . ?
C44 C33 C32 122.6(5) . . ?
O17 C34 O8 125.3(5) . . ?
O17 C34 C54 116.7(5) . . ?
O8 C34 C54 118.0(5) . . ?
C84 C36 C70 117.7(6) . . ?
C84 C36 C38 122.4(5) . . ?
C70 C36 C38 119.9(5) . . ?
O20 C37 O15 127.3(5) . . ?
O20 C37 C35 116.8(5) . . ?
O15 C37 C35 115.9(5) . . ?
O12 C38 O9 126.7(5) . . ?
O12 C38 C36 119.1(5) . . ?
O9 C38 C36 114.2(4) . . ?
N1 C40 C44 124.0(5) . . ?
N1 C40 H40A 118.0 . . ?
C44 C40 H40A 118.0 . . ?
C46 N4 C55 116.3(5) . . ?
N4 C46 C43 124.3(6) . . ?
N4 C46 H46A 117.9 . . ?
C43 C46 H46A 117.9 . . ?
C46 C43 C35 118.6(6) . . ?
C46 C43 H43A 120.7 . . ?
C35 C43 H43A 120.7 . . ?
C47 C35 C43 118.2(5) . . ?
C47 C35 C37 120.7(5) . . ?
C43 C35 C37 120.9(5) . . ?
C35 C47 C55 118.9(6) . . ?
C35 C47 H47A 120.6 . . ?
C55 C47 H47A 120.6 . . ?
N4 C55 C47 123.7(6) . . ?
N4 C55 H55A 118.1 . . ?
C47 C55 H55A 118.1 . . ?
C59 C42 C66 117.4(5) . . ?
C59 C42 C31 121.2(5) . . ?
C66 C42 C31 121.3(5) . . ?
C33 C44 C40 119.3(5) . . ?
C33 C44 H44A 120.4 . . ?
C40 C44 H44A 120.4 . . ?
O21 C45 O16 128.0(5) . . ?
O21 C45 C51 116.5(5) . . ?
O16 C45 C51 115.5(5) . . ?
C83 N6 C77 117.0(6) . . ?
C91 N8 C94 119.1(8) . . ?
O19 C50 O11 127.2(5) . . ?
O19 C50 C67 116.7(5) . . ?
O11 C50 C67 116.1(5) . . ?
C69 C51 C76 118.5(6) . . ?
C69 C51 C45 121.2(6) . . ?
C76 C51 C45 120.2(6) . . ?
C60 N2 C73 116.6(6) . . ?
C57 C54 C79 118.3(6) . . ?
C57 C54 C34 122.2(6) . . ?
C79 C54 C34 119.4(6) . . ?
C87 N3 C85 116.8(6) . . ?
C54 C57 C87 118.6(7) . . ?
C54 C57 H57A 120.7 . . ?
C87 C57 H57A 120.7 . . ?
C33 C58 C72 120.0(5) . . ?
C33 C58 H58A 120.0 . . ?
C72 C58 H58A 120.0 . . ?
C60 C59 C42 119.0(6) . . ?
C60 C59 H59A 120.5 . . ?
C42 C59 H59A 120.5 . . ?
N2 C60 C59 124.1(7) . . ?
N2 C60 H60A 117.9 . . ?
C59 C60 H60A 117.9 . . ?
O22 C61 O24 119.2(7) . . ?
O22 C61 C71 123.2(7) . . ?
O24 C61 C71 117.6(7) . . ?
O22 C61 Tb4 57.2(4) . . ?
O24 C61 Tb4 62.1(4) . . ?
C71 C61 Tb4 178.3(5) . . ?
C64 C62 C77 118.7(7) . . ?
C64 C62 H62A 120.7 . . ?
C77 C62 H62A 120.7 . . ?
C86 N9 C74 117.6(6) . . ?
C75 C64 C62 118.4(6) . . ?
C75 C64 C65 121.5(6) . . ?
C62 C64 C65 120.1(6) . . ?
O5 C65 O23 127.2(5) . . ?
O5 C65 C64 115.0(6) . . ?
O23 C65 C64 117.7(6) . . ?
C73 C66 C42 119.2(6) . . ?
C73 C66 H66A 120.4 . . ?
C42 C66 H66A 120.4 . . ?
C95 C67 C78 118.1(7) . . ?
C95 C67 C50 120.1(7) . . ?
C78 C67 C50 121.7(7) . . ?
C81 N5 C80 116.4(7) . . ?
C51 C69 C80 118.7(7) . . ?
C51 C69 H69A 120.6 . . ?
C80 C69 H69A 120.6 . . ?
C36 C70 C74 119.5(7) . . ?
C36 C70 H70A 120.3 . . ?
C74 C70 H70A 120.3 . . ?
C88 C71 C82 122.1(9) . . ?
C88 C71 C61 121.9(9) . . ?
C82 C71 C61 116.0(7) . . ?
N1 C72 C58 123.2(6) . . ?
N1 C72 H72A 118.4 . . ?
C58 C72 H72A 118.4 . . ?
N2 C73 C66 123.5(7) . . ?
N2 C73 H73A 118.2 . . ?
C66 C73 H73A 118.2 . . ?
N9 C74 C70 122.0(7) . . ?
N9 C74 H74A 119.0 . . ?
C70 C74 H74A 119.0 . . ?
C64 C75 C83 119.0(7) . . ?
C64 C75 H75A 120.5 . . ?
C83 C75 H75A 120.5 . . ?
C51 C76 C81 119.4(8) . . ?
C51 C76 H76A 120.3 . . ?
C81 C76 H76A 120.3 . . ?
N6 C77 C62 123.6(7) . . ?
N6 C77 H77A 118.2 . . ?
C62 C77 H77A 118.2 . . ?
C67 C78 C92 119.8(9) . . ?
C67 C78 H78A 120.1 . . ?
C92 C78 H78A 120.1 . . ?
C85 C79 C54 118.4(8) . . ?
C85 C79 H79A 120.8 . . ?
C54 C79 H79A 120.8 . . ?
N5 C80 C69 123.7(8) . . ?
N5 C80 H80A 118.2 . . ?
C69 C80 H80A 118.2 . . ?
N5 C81 C76 123.2(8) . . ?
N5 C81 H81A 118.4 . . ?
C76 C81 H81A 118.4 . . ?
C71 C82 C91 117.7(9) . . ?
C71 C82 H82A 121.1 . . ?
C91 C82 H82A 121.1 . . ?
N6 C83 C75 123.3(8) . . ?
N6 C83 H83A 118.4 . . ?
C75 C83 H83A 118.4 . . ?
C86 C84 C36 118.7(7) . . ?
C86 C84 H84A 120.7 . . ?
C36 C84 H84A 120.7 . . ?
N3 C85 C79 124.0(8) . . ?
N3 C85 H85A 118.0 . . ?
C79 C85 H85A 118.0 . . ?
N9 C86 C84 124.6(8) . . ?
N9 C86 H86A 117.7 . . ?
C84 C86 H86A 117.7 . . ?
N3 C87 C57 123.8(8) . . ?
N3 C87 H87A 118.1 . . ?
C57 C87 H87A 118.1 . . ?
C71 C88 C94 116.2(11) . . ?
C71 C88 H88A 121.9 . . ?
C94 C88 H88A 121.9 . . ?
N8 C91 C82 119.0(10) . . ?
N8 C91 H91A 120.5 . . ?
C82 C91 H91A 120.5 . . ?
N7 C92 C78 121.6(9) . . ?
N7 C92 H92A 119.2 . . ?
C78 C92 H92A 119.2 . . ?
C92 N7 C98 118.1(9) . . ?
C88 C94 N8 125.8(11) . . ?
C88 C94 H94A 117.1 . . ?
N8 C94 H94A 117.1 . . ?
C67 C95 C98 121.3(10) . . ?
C67 C95 H95A 119.3 . . ?
C98 C95 H95A 119.3 . . ?
N7 C98 C95 120.8(10) . . ?
N7 C98 H98A 119.6 . . ?
C95 C98 H98A 119.6 . . ?
Tb3 O1W H1A 98.4 . . ?
Tb3 O1W H1B 105.3 . . ?
H1A O1W H1B 124.7 . . ?
Tb3 O2W H2A 118.2 . . ?
Tb3 O2W H2B 121.3 . . ?
H2A O2W H2B 110.4 . . ?
Tb1 O3W H3A 100.9 . . ?
Tb1 O3W H3B 102.5 . . ?
H3A O3W H3B 79.8 . . ?
Tb2 O4W H4A 123.3 . . ?
Tb2 O4W H4B 125.8 . . ?
H4A O4W H4B 107.8 . . ?
Tb2 O5W H5A 122.7 . . ?
Tb2 O5W H5B 119.6 . . ?
H5A O5W H5B 113.7 . . ?
H6E O6W H6F 93.9 . . ?
H7E O7W H7F 120.3 . . ?
H8E O8W H8F 104.1 . . ?
H9E O9W H9F 105.9 . . ?
H10E O10W H10F 102.5 . . ?

_refine_diff_density_max         2.082
_refine_diff_density_min         -0.986
_refine_diff_density_rms         0.143



